1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

C60H68N16O6 — CID 87606166

About 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 87606166) has the molecular formula C60H68N16O6 and a molecular weight of 1109.31 g/mol. Its IUPAC name is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• PubChem CID: 87606166
• Molecular Formula: C60H68N16O6
• Molecular Weight: 1109.31 g/mol
• Exact Mass: 1108.55
• IUPAC Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1.O=C(NCC1CC1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
• InChI: InChI=1S/C32H38N8O2.C28H30N8O4/c41-32(33-20-23-6-7-23)35-26-10-8-25(9-11-26)29-36-30(39-16-18-42-19-17-39)28-21-34-40(31(28)37-29)27-12-14-38(15-13-27)22-24-4-2-1-3-5-24;1-39-28(38)31-21-6-4-19(5-7-21)24-32-25(34-13-15-40-16-14-34)23-18-30-36(26(23)33-24)22-8-11-35(12-9-22)27(37)20-3-2-10-29-17-20/h1-5,8-11,21,23,27H,6-7,12-20,22H2,(H2,33,35,41);2-7,10,17-18,22H,8-9,11-16H2,1H3,(H,31,38)
• InChIKey: QPINMVIIXBUZTJ-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 228.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.31
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 87606166) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

What is the SMILES notation for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1.O=C(NCC1CC1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1.

What is the InChIKey of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The InChIKey is QPINMVIIXBUZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O2.C28H30N8O4/c41-32(33-20-23-6-7-23)35-26-10-8-25(9-11-26)29-36-30(39-16-18-42-19-17-39)28-21-34-40(31(28)37-29)27-12-14-38(15-13-27)22-24-4-2-1-3-5-24;1-39-28(38)31-21-6-4-19(5-7-21)24-32-25(34-13-15-40-16-14-34)23-18-30-36(26(23)33-24)22-8-11-35(12-9-22)27(37)20-3-2-10-29-17-20/h1-5,8-11,21,23,27H,6-7,12-20,22H2,(H2,33,35,41);2-7,10,17-18,22H,8-9,11-16H2,1H3,(H,31,38).

What are the key properties of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 1109.31 g/mol, XLogP of 8.08, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(cyclopropylmethyl)urea;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 87606166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).