2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine

C100H105F11N26O4S2 — CID 159501569

About 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine

2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 159501569) has the molecular formula C100H105F11N26O4S2 and a molecular weight of 2008.23 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
• PubChem CID: 159501569
• Molecular Formula: C100H105F11N26O4S2
• Molecular Weight: 2008.23 g/mol
• Exact Mass: 2006.81
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
• SMILES: C=S(C)(=O)c1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cn1.CC(C)n1nc(C2CC2)cc1CN(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(NS(=O)(=O)C(F)F)cc3)c2F)C2CC2)cc1.Fc1c(NCc2ccc(Cc3nn[nH]n3)cc2)ncnc1N(Cc1ccc(-n2cccc2)cc1)C1CC1
• InChI: InChI=1S/C27H26FN9.C26H32FN7O.C24H24F5N5O2S.C23H23F4N5OS/c28-25-26(29-16-20-5-3-19(4-6-20)15-24-32-34-35-33-24)30-18-31-27(25)37(23-11-12-23)17-21-7-9-22(10-8-21)36-13-1-2-14-36;1-16(2)34-21(12-22(32-34)19-7-8-19)14-33(20-9-10-20)26-24(27)25(30-15-31-26)29-13-18-5-3-17(4-6-18)11-23(28)35;1-24(28,29)17-6-2-16(3-7-17)13-34(19-10-11-19)22-20(25)21(31-14-32-22)30-12-15-4-8-18(9-5-15)33-37(35,36)23(26)27;1-34(2,33)19-10-5-16(11-28-19)12-29-21-20(24)22(31-14-30-21)32(18-8-9-18)13-15-3-6-17(7-4-15)23(25,26)27/h1-10,13-14,18,23H,11-12,15-17H2,(H,29,30,31)(H,32,33,34,35);3-6,12,15-16,19-20H,7-11,13-14H2,1-2H3,(H2,28,35)(H,29,30,31);2-9,14,19,23,33H,10-13H2,1H3,(H,30,31,32);3-7,10-11,14,18H,1,8-9,12-13H2,2H3,(H,29,30,31)
• InChIKey: LZLIDZYZBNNVHZ-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 360.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2008.23
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine (CID 159501569) is 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine is C=S(C)(=O)c1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cn1.CC(C)n1nc(C2CC2)cc1CN(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(NS(=O)(=O)C(F)F)cc3)c2F)C2CC2)cc1.Fc1c(NCc2ccc(Cc3nn[nH]n3)cc2)ncnc1N(Cc1ccc(-n2cccc2)cc1)C1CC1.

What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The InChIKey is LZLIDZYZBNNVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9.C26H32FN7O.C24H24F5N5O2S.C23H23F4N5OS/c28-25-26(29-16-20-5-3-19(4-6-20)15-24-32-34-35-33-24)30-18-31-27(25)37(23-11-12-23)17-21-7-9-22(10-8-21)36-13-1-2-14-36;1-16(2)34-21(12-22(32-34)19-7-8-19)14-33(20-9-10-20)26-24(27)25(30-15-31-26)29-13-18-5-3-17(4-6-18)11-23(28)35;1-24(28,29)17-6-2-16(3-7-17)13-34(19-10-11-19)22-20(25)21(31-14-32-22)30-12-15-4-8-18(9-5-15)33-37(35,36)23(26)27;1-34(2,33)19-10-5-16(11-28-19)12-29-21-20(24)22(31-14-30-21)32(18-8-9-18)13-15-3-6-17(7-4-15)23(25,26)27/h1-10,13-14,18,23H,11-12,15-17H2,(H,29,30,31)(H,32,33,34,35);3-6,12,15-16,19-20H,7-11,13-14H2,1-2H3,(H2,28,35)(H,29,30,31);2-9,14,19,23,33H,10-13H2,1H3,(H,30,31,32);3-7,10-11,14,18H,1,8-9,12-13H2,2H3,(H,29,30,31).

What are the key properties of 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?

2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 2008.23 g/mol, XLogP of 18.36, 40 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-4-N-[(4-pyrrol-1-ylphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 159501569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).