2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine

C12H12ClN7 — CID 82459615

IUPAC2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine
SMILESClc1nc(NCCCn2ccnc2)c2nccnc2n1
InChIInChI=1S/C12H12ClN7/c13-12-18-10(9-11(19-12)17-4-3-15-9)16-2-1-6-20-7-5-14-8-20/h3-5,7-8H,1-2,6H2,(H,16,17,18,19)
InChIKeyKJORMNUPBBDQHR-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.77
Rot. Bonds5

About 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine

2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine (PubChem CID 82459615) has the molecular formula C12H12ClN7 and a molecular weight of 289.73 g/mol. Its IUPAC name is 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine
PubChem CID82459615
Molecular FormulaC12H12ClN7
Molecular Weight289.73 g/mol
Exact Mass289.08
IUPAC Name2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine
SMILESClc1nc(NCCCn2ccnc2)c2nccnc2n1
InChIInChI=1S/C12H12ClN7/c13-12-18-10(9-11(19-12)17-4-3-15-9)16-2-1-6-20-7-5-14-8-20/h3-5,7-8H,1-2,6H2,(H,16,17,18,19)
InChIKeyKJORMNUPBBDQHR-UHFFFAOYSA-N
XLogP1.77
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-N-(4-imidazol-1-ylbutyl)-1,3,5-triazin-2-amine
CID 55124703
2-chloro-N-octylpteridin-4-amine
CID 82459563
6-chloro-N-(3-imidazol-1-ylpropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 82460088
2-chloro-N-(3-imidazol-1-ylpropyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 114268167
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
2-chloro-N-(3-propan-2-yloxypropyl)pteridin-4-amine
CID 82459574
5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
CID 80753932
4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 62869150
3,5-difluoro-6-hydrazinyl-N-(3-imidazol-1-ylpropyl)pyridin-2-amine
CID 114073280
N-(4-imidazol-1-ylbutyl)-3,6-dimethylpyrazin-2-amine
CID 65416898
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
1-tert-butyl-3-(3-imidazol-1-ylpropylamino)pyrazin-2-one
CID 62938441

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine?
The IUPAC name of 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine (CID 82459615) is 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine?
The canonical SMILES for 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine is Clc1nc(NCCCn2ccnc2)c2nccnc2n1.
What is the InChIKey of 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine?
The InChIKey is KJORMNUPBBDQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7/c13-12-18-10(9-11(19-12)17-4-3-15-9)16-2-1-6-20-7-5-14-8-20/h3-5,7-8H,1-2,6H2,(H,16,17,18,19).
What are the key properties of 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine?
2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine has a molecular weight of 289.73 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine is sourced from PubChem (CID 82459615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).