(3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

C102H108ClF3N22O4 — CID 162187067

About (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

(3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (PubChem CID 162187067) has the molecular formula C102H108ClF3N22O4 and a molecular weight of 1798.58 g/mol. Its IUPAC name is (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
• PubChem CID: 162187067
• Molecular Formula: C102H108ClF3N22O4
• Molecular Weight: 1798.58 g/mol
• Exact Mass: 1796.86
• IUPAC Name: (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
• SMILES: Cc1ccc(-c2cc3c(N4CCN(C(=O)CCc5ccc(C(F)(F)F)nc5)CC4)ncnc3[nH]2)cc1.Cc1ccc(CCC(=O)N2CCN(c3ncnc4[nH]cc(C5CC5)c34)CC2)cc1.Cc1ccc([C@H](C)CC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)CC2)cc1.Cc1ccc([C@H](C)CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1
• InChI: InChI=1S/C27H28ClN5O.C26H25F3N6O.C26H28N6O.C23H27N5O/c1-18-3-5-20(6-4-18)19(2)15-25(34)32-11-13-33(14-12-32)27-23-16-24(31-26(23)29-17-30-27)21-7-9-22(28)10-8-21;1-17-2-6-19(7-3-17)21-14-20-24(33-21)31-16-32-25(20)35-12-10-34(11-13-35)23(36)9-5-18-4-8-22(30-15-18)26(27,28)29;1-18-5-7-20(8-6-18)19(2)14-24(33)31-10-12-32(13-11-31)26-22-15-23(21-4-3-9-27-16-21)30-25(22)28-17-29-26;1-16-2-4-17(5-3-16)6-9-20(29)27-10-12-28(13-11-27)23-21-19(18-7-8-18)14-24-22(21)25-15-26-23/h3-10,16-17,19H,11-15H2,1-2H3,(H,29,30,31);2-4,6-8,14-16H,5,9-13H2,1H3,(H,31,32,33);3-9,15-17,19H,10-14H2,1-2H3,(H,28,29,30);2-5,14-15,18H,6-13H2,1H3,(H,24,25,26)/t19-;;19-;/m1.1./s1
• InChIKey: ZPUGXPGHACRLHJ-QRALGDFCSA-N
• XLogP: 17.65
• TPSA: 286.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.58
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?

The IUPAC name of (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (CID 162187067) is (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.

What is the SMILES notation for (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?

The canonical SMILES for (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is Cc1ccc(-c2cc3c(N4CCN(C(=O)CCc5ccc(C(F)(F)F)nc5)CC4)ncnc3[nH]2)cc1.Cc1ccc(CCC(=O)N2CCN(c3ncnc4[nH]cc(C5CC5)c34)CC2)cc1.Cc1ccc([C@H](C)CC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)CC2)cc1.Cc1ccc([C@H](C)CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1.

What is the InChIKey of (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?

The InChIKey is ZPUGXPGHACRLHJ-QRALGDFCSA-N. The full InChI is InChI=1S/C27H28ClN5O.C26H25F3N6O.C26H28N6O.C23H27N5O/c1-18-3-5-20(6-4-18)19(2)15-25(34)32-11-13-33(14-12-32)27-23-16-24(31-26(23)29-17-30-27)21-7-9-22(28)10-8-21;1-17-2-6-19(7-3-17)21-14-20-24(33-21)31-16-32-25(20)35-12-10-34(11-13-35)23(36)9-5-18-4-8-22(30-15-18)26(27,28)29;1-18-5-7-20(8-6-18)19(2)14-24(33)31-10-12-32(13-11-31)26-22-15-23(21-4-3-9-27-16-21)30-25(22)28-17-29-26;1-16-2-4-17(5-3-16)6-9-20(29)27-10-12-28(13-11-27)23-21-19(18-7-8-18)14-24-22(21)25-15-26-23/h3-10,16-17,19H,11-15H2,1-2H3,(H,29,30,31);2-4,6-8,14-16H,5,9-13H2,1H3,(H,31,32,33);3-9,15-17,19H,10-14H2,1-2H3,(H,28,29,30);2-5,14-15,18H,6-13H2,1H3,(H,24,25,26)/t19-;;19-;/m1.1./s1.

What are the key properties of (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?

(3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one has a molecular weight of 1798.58 g/mol, XLogP of 17.65, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)butan-1-one;1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;(3R)-3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 162187067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).