2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile

C23H35N7O — CID 87237527

IUPAC2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile
SMILESCC[C@@H]1C(=O)N(C)c2cnc(NC(C)C3CCN(CC#N)CC3)nc2N1C1CCCC1
InChIInChI=1S/C23H35N7O/c1-4-19-22(31)28(3)20-15-25-23(27-21(20)30(19)18-7-5-6-8-18)26-16(2)17-9-12-29(13-10-17)14-11-24/h15-19H,4-10,12-14H2,1-3H3,(H,25,26,27)/t16?,19-/m1/s1
InChIKeyFPPKMSUJBOUHLG-LRTDYKAYSA-N
MW425.58 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile

2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile (PubChem CID 87237527) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile
PubChem CID87237527
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile
SMILESCC[C@@H]1C(=O)N(C)c2cnc(NC(C)C3CCN(CC#N)CC3)nc2N1C1CCCC1
InChIInChI=1S/C23H35N7O/c1-4-19-22(31)28(3)20-15-25-23(27-21(20)30(19)18-7-5-6-8-18)26-16(2)17-9-12-29(13-10-17)14-11-24/h15-19H,4-10,12-14H2,1-3H3,(H,25,26,27)/t16?,19-/m1/s1
InChIKeyFPPKMSUJBOUHLG-LRTDYKAYSA-N
XLogP3.02
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[[(1S)-1-piperidin-4-ylethyl]amino]-7H-pteridin-6-one
CID 67016567
(7R)-2-[1-[1-(2-aminoacetyl)piperidin-4-yl]ethylamino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 67016774
8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one
CID 67016905
tert-butyl 4-[1-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 44625023
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(4-methylanilino)-7H-pteridin-6-one
CID 171081916
8-cyclopentyl-7-ethyl-2-[1-[1-(2-hydroxyethyl)piperidin-4-yl]ethylamino]-5-methyl-6,7-dihydropteridine-6-carbaldehyde
CID 174613449
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046
8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one
CID 171081682
(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one
CID 174674584
N-cyclohexyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzamide
CID 163503299

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile (CID 87237527) is 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile is CC[C@@H]1C(=O)N(C)c2cnc(NC(C)C3CCN(CC#N)CC3)nc2N1C1CCCC1.
What is the InChIKey of 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile?
The InChIKey is FPPKMSUJBOUHLG-LRTDYKAYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-4-19-22(31)28(3)20-15-25-23(27-21(20)30(19)18-7-5-6-8-18)26-16(2)17-9-12-29(13-10-17)14-11-24/h15-19H,4-10,12-14H2,1-3H3,(H,25,26,27)/t16?,19-/m1/s1.
What are the key properties of 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile?
2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile has a molecular weight of 425.58 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 87237527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).