1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C129H147ClN24O10 — CID 160532589

About 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 160532589) has the molecular formula C129H147ClN24O10 and a molecular weight of 2229.21 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 160532589
• Molecular Formula: C129H147ClN24O10
• Molecular Weight: 2229.21 g/mol
• Exact Mass: 2227.14
• IUPAC Name: 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: C[C@@H](O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CO1.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(C(=O)N4CCN(C)CC4)CC3)c12.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CC(=O)CN4CCN(Cc5ccccc5)CC4)CC3)c12.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CCc4ccccc4)CC3)c12.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CO)CC3)c12
• InChI: InChI=1S/C34H40N6O2.C28H30N4O.C26H32N6O2.C21H24N4O2.C20H21ClN4O3/c1-24-7-5-6-10-29(24)32(42)30-20-35-33-31(30)34(37-23-36-33)38-27-13-11-25(12-14-27)19-28(41)22-40-17-15-39(16-18-40)21-26-8-3-2-4-9-26;1-19-7-5-6-10-23(19)26(33)24-17-29-27-25(24)28(31-18-30-27)32-22-15-13-21(14-16-22)12-11-20-8-3-2-4-9-20;1-17-5-3-4-6-20(17)23(33)21-15-27-24-22(21)25(29-16-28-24)30-19-9-7-18(8-10-19)26(34)32-13-11-31(2)12-14-32;1-13-4-2-3-5-16(13)19(27)17-10-22-20-18(17)21(24-12-23-20)25-15-8-6-14(11-26)7-9-15;1-11(26)16-7-6-12(9-28-16)25-20-17-14(8-22-19(17)23-10-24-20)18(27)13-4-2-3-5-15(13)21/h2-10,20,23,25,27H,11-19,21-22H2,1H3,(H2,35,36,37,38);2-10,17-18,21-22H,11-16H2,1H3,(H2,29,30,31,32);3-6,15-16,18-19H,7-14H2,1-2H3,(H2,27,28,29,30);2-5,10,12,14-15,26H,6-9,11H2,1H3,(H2,22,23,24,25);2-5,8,10-12,16,26H,6-7,9H2,1H3,(H2,22,23,24,25)/t;;;;11-,12-,16+/m....1/s1
• InChIKey: QVSWTFFSNPQXMY-GDZOFXSPSA-N
• XLogP: 21.23
• TPSA: 450.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.21
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 160532589) is 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is C[C@@H](O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CO1.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(C(=O)N4CCN(C)CC4)CC3)c12.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CC(=O)CN4CCN(Cc5ccccc5)CC4)CC3)c12.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CCc4ccccc4)CC3)c12.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CO)CC3)c12.

What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is QVSWTFFSNPQXMY-GDZOFXSPSA-N. The full InChI is InChI=1S/C34H40N6O2.C28H30N4O.C26H32N6O2.C21H24N4O2.C20H21ClN4O3/c1-24-7-5-6-10-29(24)32(42)30-20-35-33-31(30)34(37-23-36-33)38-27-13-11-25(12-14-27)19-28(41)22-40-17-15-39(16-18-40)21-26-8-3-2-4-9-26;1-19-7-5-6-10-23(19)26(33)24-17-29-27-25(24)28(31-18-30-27)32-22-15-13-21(14-16-22)12-11-20-8-3-2-4-9-20;1-17-5-3-4-6-20(17)23(33)21-15-27-24-22(21)25(29-16-28-24)30-19-9-7-18(8-10-19)26(34)32-13-11-31(2)12-14-32;1-13-4-2-3-5-16(13)19(27)17-10-22-20-18(17)21(24-12-23-20)25-15-8-6-14(11-26)7-9-15;1-11(26)16-7-6-12(9-28-16)25-20-17-14(8-22-19(17)23-10-24-20)18(27)13-4-2-3-5-15(13)21/h2-10,20,23,25,27H,11-19,21-22H2,1H3,(H2,35,36,37,38);2-10,17-18,21-22H,11-16H2,1H3,(H2,29,30,31,32);3-6,15-16,18-19H,7-14H2,1-2H3,(H2,27,28,29,30);2-5,10,12,14-15,26H,6-9,11H2,1H3,(H2,22,23,24,25);2-5,8,10-12,16,26H,6-7,9H2,1H3,(H2,22,23,24,25)/t;;;;11-,12-,16+/m....1/s1.

What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 2229.21 g/mol, XLogP of 21.23, 32 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 160532589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).