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

C21H32N6O — CID 144531498

IUPAC4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde
SMILESN/C(=C1\NC=Nc2[nH]ccc21)C1CCC(CNCC2CCN(C=O)CC2)CC1
InChIInChI=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-
InChIKeyDQGCHEFFDHIRAS-VXPUYCOJSA-N
MW384.53 g/mol
LogP2.17
Rot. Bonds6

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 Name4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde
PubChem CID144531498
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name4-[[[4-[(Z)-amino(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methyl]cyclohexyl]methylamino]methyl]piperidine-1-carbaldehyde
SMILESN/C(=C1\NC=Nc2[nH]ccc21)C1CCC(CNCC2CCN(C=O)CC2)CC1
InChIInChI=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-
InChIKeyDQGCHEFFDHIRAS-VXPUYCOJSA-N
XLogP2.17
TPSA98.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).