6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

C32H38ClN5O4 — CID 168993083

About 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 168993083) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 g/mol. Its IUPAC name is 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 168993083
• Molecular Formula: C32H38ClN5O4
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.26
• IUPAC Name: 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccc(C4COC5(CCC5)CN4)cc3)c2=O)CC1)C1(C2CC2)CC1
• InChI: InChI=1S/C32H38ClN5O4/c33-26-16-24-27(38(26)23-6-2-21(3-7-23)25-17-42-31(18-34-25)8-1-9-31)35-20-37(28(24)39)19-30(41)12-14-36(15-13-30)29(40)32(10-11-32)22-4-5-22/h2-3,6-7,16,20,22,25,34,41H,1,4-5,8-15,17-19H2
• InChIKey: CMBGCIPZTJUFQZ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 168993083) is 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is O=C(N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccc(C4COC5(CCC5)CN4)cc3)c2=O)CC1)C1(C2CC2)CC1.

What is the InChIKey of 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is CMBGCIPZTJUFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O4/c33-26-16-24-27(38(26)23-6-2-21(3-7-23)25-17-42-31(18-34-25)8-1-9-31)35-20-37(28(24)39)19-30(41)12-14-36(15-13-30)29(40)32(10-11-32)22-4-5-22/h2-3,6-7,16,20,22,25,34,41H,1,4-5,8-15,17-19H2.

What are the key properties of 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?

6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 592.14 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 168993083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).