3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one

C30H32ClN5O4 — CID 170079503

About 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one

3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 170079503) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 170079503
• Molecular Formula: C30H32ClN5O4
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.21
• IUPAC Name: 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: C[C@H]1CN[C@H](c2ccc(-n3ccc4c(=O)n(CC5(O)CCN(C(=O)c6ccc(Cl)cc6)CC5)cnc43)cc2)CO1
• InChI: InChI=1S/C30H32ClN5O4/c1-20-16-32-26(17-40-20)21-4-8-24(9-5-21)36-13-10-25-27(36)33-19-35(29(25)38)18-30(39)11-14-34(15-12-30)28(37)22-2-6-23(31)7-3-22/h2-10,13,19-20,26,32,39H,11-12,14-18H2,1H3/t20-,26-/m0/s1
• InChIKey: DRJNVVDESYVUHU-FNZWTVRRSA-N
• XLogP: 3.56
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 170079503) is 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one is C[C@H]1CN[C@H](c2ccc(-n3ccc4c(=O)n(CC5(O)CCN(C(=O)c6ccc(Cl)cc6)CC5)cnc43)cc2)CO1.

What is the InChIKey of 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is DRJNVVDESYVUHU-FNZWTVRRSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-20-16-32-26(17-40-20)21-4-8-24(9-5-21)36-13-10-25-27(36)33-19-35(29(25)38)18-30(39)11-14-34(15-12-30)28(37)22-2-6-23(31)7-3-22/h2-10,13,19-20,26,32,39H,11-12,14-18H2,1H3/t20-,26-/m0/s1.

What are the key properties of 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one?

3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 562.07 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 170079503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).