2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine

C94H105F13N22O6S2 — CID 158036679

About 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine

2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 158036679) has the molecular formula C94H105F13N22O6S2 and a molecular weight of 1950.13 g/mol. Its IUPAC name is 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
• PubChem CID: 158036679
• Molecular Formula: C94H105F13N22O6S2
• Molecular Weight: 1950.13 g/mol
• Exact Mass: 1948.78
• IUPAC Name: 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
• SMILES: CC(F)(F)c1ccc(CN(c2ncnc(NC3CCC4CN(S(C)(=O)=O)CC43)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cn3)c2F)C2CC2)cc1.CC(F)(F)c1cccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)n1.CS(=O)(=O)N1CC2CC2(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)C1
• InChI: InChI=1S/2C24H25F3N6O.C24H30F3N5O2S.C22H25F4N5O2S/c1-24(26,27)17-5-2-15(3-6-17)13-33(19-8-9-19)23-21(25)22(31-14-32-23)30-12-18-7-4-16(11-29-18)10-20(28)34;1-24(26,27)19-4-2-3-17(32-19)13-33(18-9-10-18)23-21(25)22(30-14-31-23)29-12-16-7-5-15(6-8-16)11-20(28)34;1-24(26,27)17-6-3-15(4-7-17)11-32(18-8-9-18)23-21(25)22(28-14-29-23)30-20-10-5-16-12-31(13-19(16)20)35(2,33)34;1-34(32,33)30-10-16-8-21(16,12-30)11-27-19-18(23)20(29-13-28-19)31(17-6-7-17)9-14-2-4-15(5-3-14)22(24,25)26/h2-7,11,14,19H,8-10,12-13H2,1H3,(H2,28,34)(H,30,31,32);2-8,14,18H,9-13H2,1H3,(H2,28,34)(H,29,30,31);3-4,6-7,14,16,18-20H,5,8-13H2,1-2H3,(H,28,29,30);2-5,13,16-17H,6-12H2,1H3,(H,27,28,29)
• InChIKey: FHVIQZVUTPWAAP-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 350.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1950.13
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The IUPAC name of 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine (CID 158036679) is 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine is CC(F)(F)c1ccc(CN(c2ncnc(NC3CCC4CN(S(C)(=O)=O)CC43)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cn3)c2F)C2CC2)cc1.CC(F)(F)c1cccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)n1.CS(=O)(=O)N1CC2CC2(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)C1.

What is the InChIKey of 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The InChIKey is FHVIQZVUTPWAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25F3N6O.C24H30F3N5O2S.C22H25F4N5O2S/c1-24(26,27)17-5-2-15(3-6-17)13-33(19-8-9-19)23-21(25)22(31-14-32-23)30-12-18-7-4-16(11-29-18)10-20(28)34;1-24(26,27)19-4-2-3-17(32-19)13-33(18-9-10-18)23-21(25)22(30-14-31-23)29-12-16-7-5-15(6-8-16)11-20(28)34;1-24(26,27)17-6-3-15(4-7-17)11-32(18-8-9-18)23-21(25)22(28-14-29-23)30-20-10-5-16-12-31(13-19(16)20)35(2,33)34;1-34(32,33)30-10-16-8-21(16,12-30)11-27-19-18(23)20(29-13-28-19)31(17-6-7-17)9-14-2-4-15(5-3-14)22(24,25)26/h2-7,11,14,19H,8-10,12-13H2,1H3,(H2,28,34)(H,30,31,32);2-8,14,18H,9-13H2,1H3,(H2,28,34)(H,29,30,31);3-4,6-7,14,16,18-20H,5,8-13H2,1-2H3,(H,28,29,30);2-5,13,16-17H,6-12H2,1H3,(H,27,28,29).

What are the key properties of 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?

2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 1950.13 g/mol, XLogP of 15.34, 36 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-5-fluoro-6-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 158036679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).