2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine

C14H19ClN6 — CID 123177102

IUPAC2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine
SMILES[H]/N=C/N1/C(=N/[H])C(CC)N(C2CCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C14H19ClN6/c1-2-10-12(17)20(8-16)11-7-18-14(15)19-13(11)21(10)9-5-3-4-6-9/h7-10,16-17H,2-6H2,1H3/b16-8+,17-12+
InChIKeyKDWBLOMAOCHODN-ZEEJYANVSA-N
MW306.80 g/mol
LogP3.06
Rot. Bonds3

About 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine

2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine (PubChem CID 123177102) has the molecular formula C14H19ClN6 and a molecular weight of 306.80 g/mol. Its IUPAC name is 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine.

Molecular Properties

Compound Name2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine
PubChem CID123177102
Molecular FormulaC14H19ClN6
Molecular Weight306.80 g/mol
Exact Mass306.14
IUPAC Name2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine
SMILES[H]/N=C/N1/C(=N/[H])C(CC)N(C2CCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C14H19ClN6/c1-2-10-12(17)20(8-16)11-7-18-14(15)19-13(11)21(10)9-5-3-4-6-9/h7-10,16-17H,2-6H2,1H3/b16-8+,17-12+
InChIKeyKDWBLOMAOCHODN-ZEEJYANVSA-N
XLogP3.06
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(7R)-8-cyclopentyl-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine
CID 143563235
(7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine
CID 162554429
(6R)-3-chloro-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridine
CID 59286705
(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-6,7-dihydropteridine
CID 59765793
3-chloro-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridine-7-carbonitrile
CID 87501006
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine
CID 123556404
7-chloro-4-ethyl-1-methyl-5-(oxan-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223314
(7R)-2-chloro-7-ethyl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one
CID 58405475
2-chloro-8-cyclopentyl-5,7-dimethyl-6-methylidene-7H-pteridine
CID 123734885
(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid
CID 159415558
(4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine
CID 159548127
(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one
CID 174674584

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine?
The IUPAC name of 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine (CID 123177102) is 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine.
What is the SMILES notation for 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine?
The canonical SMILES for 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine is [H]/N=C/N1/C(=N/[H])C(CC)N(C2CCCC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine?
The InChIKey is KDWBLOMAOCHODN-ZEEJYANVSA-N. The full InChI is InChI=1S/C14H19ClN6/c1-2-10-12(17)20(8-16)11-7-18-14(15)19-13(11)21(10)9-5-3-4-6-9/h7-10,16-17H,2-6H2,1H3/b16-8+,17-12+.
What are the key properties of 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine?
2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine has a molecular weight of 306.80 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine is sourced from PubChem (CID 123177102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).