(2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea

C60H61ClN18O4 — CID 87605936

About (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea

(2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea (PubChem CID 87605936) has the molecular formula C60H61ClN18O4 and a molecular weight of 1133.72 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea.

Molecular Properties

• Compound Name: (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea
• PubChem CID: 87605936
• Molecular Formula: C60H61ClN18O4
• Molecular Weight: 1133.72 g/mol
• Exact Mass: 1132.48
• IUPAC Name: (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea
• SMILES: O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1)Nc1ccccn1.O=C(c1cccnc1Cl)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc5[nH]ccc5c4)nc32)CC1
• InChI: InChI=1S/C32H34N10O2.C28H27ClN8O2/c43-32(37-28-5-1-2-13-34-28)36-25-8-6-24(7-9-25)29-38-30(41-16-18-44-19-17-41)27-21-35-42(31(27)39-29)26-10-14-40(15-11-26)22-23-4-3-12-33-20-23;29-24-21(2-1-8-31-24)28(38)36-10-6-20(7-11-36)37-27-22(17-32-37)26(35-12-14-39-15-13-35)33-25(34-27)19-3-4-23-18(16-19)5-9-30-23/h1-9,12-13,20-21,26H,10-11,14-19,22H2,(H2,34,36,37,43);1-5,8-9,16-17,20,30H,6-7,10-15H2
• InChIKey: PVVWDDSATDZPGV-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 231.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.72
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea?

The IUPAC name of (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea (CID 87605936) is (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea.

What is the SMILES notation for (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea?

The canonical SMILES for (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea is O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1)Nc1ccccn1.O=C(c1cccnc1Cl)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc5[nH]ccc5c4)nc32)CC1.

What is the InChIKey of (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea?

The InChIKey is PVVWDDSATDZPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N10O2.C28H27ClN8O2/c43-32(37-28-5-1-2-13-34-28)36-25-8-6-24(7-9-25)29-38-30(41-16-18-44-19-17-41)27-21-35-42(31(27)39-29)26-10-14-40(15-11-26)22-23-4-3-12-33-20-23;29-24-21(2-1-8-31-24)28(38)36-10-6-20(7-11-36)37-27-22(17-32-37)26(35-12-14-39-15-13-35)33-25(34-27)19-3-4-23-18(16-19)5-9-30-23/h1-9,12-13,20-21,26H,10-11,14-19,22H2,(H2,34,36,37,43);1-5,8-9,16-17,20,30H,6-7,10-15H2.

What are the key properties of (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea?

(2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea has a molecular weight of 1133.72 g/mol, XLogP of 8.94, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-3-pyridinyl)-[4-[6-(1H-indol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methanone;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 87605936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).