2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine

C118H149F15N20O7S2 — CID 159550637

About 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine

2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine (PubChem CID 159550637) has the molecular formula C118H149F15N20O7S2 and a molecular weight of 2308.73 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine
• PubChem CID: 159550637
• Molecular Formula: C118H149F15N20O7S2
• Molecular Weight: 2308.73 g/mol
• Exact Mass: 2307.11
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine
• SMILES: CC(C)C1CCC(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)CC1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCC(CC(=O)O)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCS(=O)(=O)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CS(=O)(=O)CCO3)c2F)C2CC2)cc1.CC1CCC(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)CC1
• InChI: InChI=1S/C26H35F3N4.C25H31F3N4O2.C24H31F3N4.C22H27F3N4O2S.C21H25F3N4O3S/c1-17(2)20-8-4-18(5-9-20)14-30-24-23(27)25(32-16-31-24)33(22-12-13-22)15-19-6-10-21(11-7-19)26(3,28)29;1-25(27,28)19-8-6-18(7-9-19)14-32(20-10-11-20)24-22(26)23(30-15-31-24)29-13-17-4-2-16(3-5-17)12-21(33)34;1-16-3-5-17(6-4-16)13-28-22-21(25)23(30-15-29-22)31(20-11-12-20)14-18-7-9-19(10-8-18)24(2,26)27;1-22(24,25)17-4-2-16(3-5-17)13-29(18-6-7-18)21-19(23)20(27-14-28-21)26-12-15-8-10-32(30,31)11-9-15;1-21(23,24)15-4-2-14(3-5-15)11-28(16-6-7-16)20-18(22)19(26-13-27-20)25-10-17-12-32(29,30)9-8-31-17/h6-7,10-11,16-18,20,22H,4-5,8-9,12-15H2,1-3H3,(H,30,31,32);6-9,15-17,20H,2-5,10-14H2,1H3,(H,33,34)(H,29,30,31);7-10,15-17,20H,3-6,11-14H2,1-2H3,(H,28,29,30);2-5,14-15,18H,6-13H2,1H3,(H,26,27,28);2-5,13,16-17H,6-12H2,1H3,(H,25,26,27)
• InChIKey: MFIPQRWCXUSRIA-UHFFFAOYSA-N
• XLogP: 25.75
• TPSA: 320.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2308.73
LogP ≤ 5	25.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine?

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine (CID 159550637) is 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine is CC(C)C1CCC(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)CC1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCC(CC(=O)O)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCS(=O)(=O)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CS(=O)(=O)CCO3)c2F)C2CC2)cc1.CC1CCC(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)CC1.

What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine?

The InChIKey is MFIPQRWCXUSRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4.C25H31F3N4O2.C24H31F3N4.C22H27F3N4O2S.C21H25F3N4O3S/c1-17(2)20-8-4-18(5-9-20)14-30-24-23(27)25(32-16-31-24)33(22-12-13-22)15-19-6-10-21(11-7-19)26(3,28)29;1-25(27,28)19-8-6-18(7-9-19)14-32(20-10-11-20)24-22(26)23(30-15-31-24)29-13-17-4-2-16(3-5-17)12-21(33)34;1-16-3-5-17(6-4-16)13-28-22-21(25)23(30-15-29-22)31(20-11-12-20)14-18-7-9-19(10-8-18)24(2,26)27;1-22(24,25)17-4-2-16(3-5-17)13-29(18-6-7-18)21-19(23)20(27-14-28-21)26-12-15-8-10-32(30,31)11-9-15;1-21(23,24)15-4-2-14(3-5-15)11-28(16-6-7-16)20-18(22)19(26-13-27-20)25-10-17-12-32(29,30)9-8-31-17/h6-7,10-11,16-18,20,22H,4-5,8-9,12-15H2,1-3H3,(H,30,31,32);6-9,15-17,20H,2-5,10-14H2,1H3,(H,33,34)(H,29,30,31);7-10,15-17,20H,3-6,11-14H2,1-2H3,(H,28,29,30);2-5,14-15,18H,6-13H2,1H3,(H,26,27,28);2-5,13,16-17H,6-12H2,1H3,(H,25,26,27).

What are the key properties of 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine?

2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 2308.73 g/mol, XLogP of 25.75, 43 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 159550637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).