N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol

C75H83F3N22O5S — CID 157385322

About N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol

N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 157385322) has the molecular formula C75H83F3N22O5S and a molecular weight of 1461.70 g/mol. Its IUPAC name is N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol
• PubChem CID: 157385322
• Molecular Formula: C75H83F3N22O5S
• Molecular Weight: 1461.70 g/mol
• Exact Mass: 1460.66
• IUPAC Name: N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol
• SMILES: CC(=O)N1CCC(O)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(CS(=O)(=O)C5CC5)CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(O)C(F)(F)F)n3)c2)cn1
• InChI: InChI=1S/C28H33N7O2S.C26H30N8O2.C21H20F3N7O/c1-34-16-22(13-30-34)20-4-3-5-21(12-20)27-29-15-26(23-14-31-35(2)17-23)28(33-27)32-24-8-6-19(7-9-24)18-38(36,37)25-10-11-25;1-18(35)34-9-7-26(36,8-10-34)17-28-25-23(22-13-30-33(3)16-22)14-27-24(31-25)20-6-4-5-19(11-20)21-12-29-32(2)15-21;1-30-11-15(7-27-30)13-4-3-5-14(6-13)19-25-9-17(16-8-28-31(2)12-16)20(29-19)26-10-18(32)21(22,23)24/h3-5,12-17,19,24-25H,6-11,18H2,1-2H3,(H,29,32,33);4-6,11-16,36H,7-10,17H2,1-3H3,(H,27,28,31);3-9,11-12,18,32H,10H2,1-2H3,(H,25,26,29)
• InChIKey: BLJBTBSTUQUNRP-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 315.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.70
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol?

The IUPAC name of N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol (CID 157385322) is N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol.

What is the SMILES notation for N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol?

The canonical SMILES for N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol is CC(=O)N1CCC(O)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(CS(=O)(=O)C5CC5)CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(O)C(F)(F)F)n3)c2)cn1.

What is the InChIKey of N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol?

The InChIKey is BLJBTBSTUQUNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S.C26H30N8O2.C21H20F3N7O/c1-34-16-22(13-30-34)20-4-3-5-21(12-20)27-29-15-26(23-14-31-35(2)17-23)28(33-27)32-24-8-6-19(7-9-24)18-38(36,37)25-10-11-25;1-18(35)34-9-7-26(36,8-10-34)17-28-25-23(22-13-30-33(3)16-22)14-27-24(31-25)20-6-4-5-19(11-20)21-12-29-32(2)15-21;1-30-11-15(7-27-30)13-4-3-5-14(6-13)19-25-9-17(16-8-28-31(2)12-16)20(29-19)26-10-18(32)21(22,23)24/h3-5,12-17,19,24-25H,6-11,18H2,1-2H3,(H,29,32,33);4-6,11-16,36H,7-10,17H2,1-3H3,(H,27,28,31);3-9,11-12,18,32H,10H2,1-2H3,(H,25,26,29).

What are the key properties of N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol?

N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 1461.70 g/mol, XLogP of 10.50, 20 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 157385322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).