4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde

C₂₁H₃₂N₆O — CID 144531498

About 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde

4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde (PubChem CID 144531498) has the molecular formula C₂₁H₃₂N₆O and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde
• PubChem CID: 144531498
• Molecular Formula: C₂₁H₃₂N₆O
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.26
• IUPAC Name: 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde
• SMILES: N/C(=C1\NC=Nc2[nH]ccc21)C1CCC(CNCC2CCN(C=O)CC2)CC1
• InChI: InChI=1S/C21H32N6O/c22-19(20-18-5-8-24-21(18)26-13-25-20)17-3-1-15(2-4-17)11-23-12-16-6-9-27(14-28)10-7-16/h5,8,13-17,23-24H,1-4,6-7,9-12,22H2,(H,25,26)/b20-19-
• InChIKey: DQGCHEFFDHIRAS-VXPUYCOJSA-N
• XLogP: 2.17
• TPSA: 98.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde (CID 144531498) is 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde is N/C(=C1\NC=Nc2[nH]ccc21)C1CCC(CNCC2CCN(C=O)CC2)CC1.

What is the InChIKey of 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde?

The InChIKey is DQGCHEFFDHIRAS-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H32N6O/c22-19(20-18-5-8-24-21(18)26-13-25-20)17-3-1-15(2-4-17)11-23-12-16-6-9-27(14-28)10-7-16/h5,8,13-17,23-24H,1-4,6-7,9-12,22H2,(H,25,26)/b20-19-.

What are the key properties of 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde?

4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde has a molecular weight of 384.53 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 144531498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144531498 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.