7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile

C24H29N5O3 — CID 167160597

About 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile

7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 167160597) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 167160597
• Molecular Formula: C24H29N5O3
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.23
• IUPAC Name: 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: C/C=C\C(=C/C)n1c(C#N)cc2c(=O)n(CC3(O)CCN(C(=O)C4(C)CC4)CC3)cnc21
• InChI: InChI=1S/C24H29N5O3/c1-4-6-17(5-2)29-18(14-25)13-19-20(29)26-16-28(21(19)30)15-24(32)9-11-27(12-10-24)22(31)23(3)7-8-23/h4-6,13,16,32H,7-12,15H2,1-3H3/b6-4-,17-5+
• InChIKey: OIWGXUYHVVJLRG-PMOVNYAYSA-N
• XLogP: 2.66
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 167160597) is 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile is C/C=C\C(=C/C)n1c(C#N)cc2c(=O)n(CC3(O)CCN(C(=O)C4(C)CC4)CC3)cnc21.

What is the InChIKey of 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is OIWGXUYHVVJLRG-PMOVNYAYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-4-6-17(5-2)29-18(14-25)13-19-20(29)26-16-28(21(19)30)15-24(32)9-11-27(12-10-24)22(31)23(3)7-8-23/h4-6,13,16,32H,7-12,15H2,1-3H3/b6-4-,17-5+.

What are the key properties of 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile?

7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 435.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 167160597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).