5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

C29H31ClN6O2 — CID 167461121

IUPAC5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(OC)cc(C2CCC(n3cc(/C(N)=C/C=N/Cc4ccccc4)c4c(N)nc(Cl)nc43)C2)c1
InChIInChI=1S/C29H31ClN6O2/c1-37-22-13-20(14-23(15-22)38-2)19-8-9-21(12-19)36-17-24(26-27(32)34-29(30)35-28(26)36)25(31)10-11-33-16-18-6-4-3-5-7-18/h3-7,10-11,13-15,17,19,21H,8-9,12,16,31H2,1-2H3,(H2,32,34,35)/b25-10-,33-11+
InChIKeyJHODKIKYDIUKDO-REECEYIVSA-N
MW531.06 g/mol
LogP5.76
Rot. Bonds8

About 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167461121) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167461121
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC Name5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(OC)cc(C2CCC(n3cc(/C(N)=C/C=N/Cc4ccccc4)c4c(N)nc(Cl)nc43)C2)c1
InChIInChI=1S/C29H31ClN6O2/c1-37-22-13-20(14-23(15-22)38-2)19-8-9-21(12-19)36-17-24(26-27(32)34-29(30)35-28(26)36)25(31)10-11-33-16-18-6-4-3-5-7-18/h3-7,10-11,13-15,17,19,21H,8-9,12,16,31H2,1-2H3,(H2,32,34,35)/b25-10-,33-11+
InChIKeyJHODKIKYDIUKDO-REECEYIVSA-N
XLogP5.76
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 167461121) is 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(OC)cc(C2CCC(n3cc(/C(N)=C/C=N/Cc4ccccc4)c4c(N)nc(Cl)nc43)C2)c1.
What is the InChIKey of 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JHODKIKYDIUKDO-REECEYIVSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-37-22-13-20(14-23(15-22)38-2)19-8-9-21(12-19)36-17-24(26-27(32)34-29(30)35-28(26)36)25(31)10-11-33-16-18-6-4-3-5-7-18/h3-7,10-11,13-15,17,19,21H,8-9,12,16,31H2,1-2H3,(H2,32,34,35)/b25-10-,33-11+.
What are the key properties of 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 531.06 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167461121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).