N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine

C77H89N23O4S2 — CID 157415525

About N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine

N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (PubChem CID 157415525) has the molecular formula C77H89N23O4S2 and a molecular weight of 1464.85 g/mol. Its IUPAC name is N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
• PubChem CID: 157415525
• Molecular Formula: C77H89N23O4S2
• Molecular Weight: 1464.85 g/mol
• Exact Mass: 1463.69
• IUPAC Name: N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
• SMILES: CC(=O)N1CCC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1.CC(=O)NC1(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CCCCC1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(CS(C)(=O)=O)CC2)s1
• InChI: InChI=1S/C27H32N8O.C25H28N8O.C25H29N7O2S2/c1-19(36)33-27(10-5-4-6-11-27)18-29-26-24(23-14-31-35(3)17-23)15-28-25(32-26)21-9-7-8-20(12-21)22-13-30-34(2)16-22;1-17(34)33-9-7-22(8-10-33)29-25-23(21-13-28-32(3)16-21)14-26-24(30-25)19-6-4-5-18(11-19)20-12-27-31(2)15-20;1-16-30-31-25(35-16)22-13-26-23(19-6-4-5-18(11-19)20-12-27-32(2)14-20)29-24(22)28-21-9-7-17(8-10-21)15-36(3,33)34/h7-9,12-17H,4-6,10-11,18H2,1-3H3,(H,33,36)(H,28,29,32);4-6,11-16,22H,7-10H2,1-3H3,(H,26,29,30);4-6,11-14,17,21H,7-10,15H2,1-3H3,(H,26,28,29)
• InChIKey: BOULHJLIVZEBCT-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 311.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.85
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?

The IUPAC name of N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (CID 157415525) is N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?

The canonical SMILES for N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is CC(=O)N1CCC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1.CC(=O)NC1(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CCCCC1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(CS(C)(=O)=O)CC2)s1.

What is the InChIKey of N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?

The InChIKey is BOULHJLIVZEBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O.C25H28N8O.C25H29N7O2S2/c1-19(36)33-27(10-5-4-6-11-27)18-29-26-24(23-14-31-35(3)17-23)15-28-25(32-26)21-9-7-8-20(12-21)22-13-30-34(2)16-22;1-17(34)33-9-7-22(8-10-33)29-25-23(21-13-28-32(3)16-21)14-26-24(30-25)19-6-4-5-18(11-19)20-12-27-31(2)15-20;1-16-30-31-25(35-16)22-13-26-23(19-6-4-5-18(11-19)20-12-27-32(2)14-20)29-24(22)28-21-9-7-17(8-10-21)15-36(3,33)34/h7-9,12-17H,4-6,10-11,18H2,1-3H3,(H,33,36)(H,28,29,32);4-6,11-16,22H,7-10H2,1-3H3,(H,26,29,30);4-6,11-14,17,21H,7-10,15H2,1-3H3,(H,26,28,29).

What are the key properties of N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?

N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine has a molecular weight of 1464.85 g/mol, XLogP of 11.95, 19 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 157415525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).