8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one

C25H40N6O3 — CID 67016905

IUPAC8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(N[C@@H](C)C3CCN(C(=O)C(C)(C)O)CC3)nc2N1C1CCCC1
InChIInChI=1S/C25H40N6O3/c1-6-19-22(32)29(5)20-15-26-24(28-21(20)31(19)18-9-7-8-10-18)27-16(2)17-11-13-30(14-12-17)23(33)25(3,4)34/h15-19,34H,6-14H2,1-5H3,(H,26,27,28)/t16-,19?/m0/s1
InChIKeyDYXAEFNZZWTGAG-UCFFOFKASA-N
MW472.63 g/mol
LogP2.79
Rot. Bonds6

About 8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one

8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one (PubChem CID 67016905) has the molecular formula C25H40N6O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one
PubChem CID67016905
Molecular FormulaC25H40N6O3
Molecular Weight472.63 g/mol
Exact Mass472.32
IUPAC Name8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(N[C@@H](C)C3CCN(C(=O)C(C)(C)O)CC3)nc2N1C1CCCC1
InChIInChI=1S/C25H40N6O3/c1-6-19-22(32)29(5)20-15-26-24(28-21(20)31(19)18-9-7-8-10-18)27-16(2)17-11-13-30(14-12-17)23(33)25(3,4)34/h15-19,34H,6-14H2,1-5H3,(H,26,27,28)/t16-,19?/m0/s1
InChIKeyDYXAEFNZZWTGAG-UCFFOFKASA-N
XLogP2.79
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[1-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 44625023
(7R)-2-[1-[1-(2-aminoacetyl)piperidin-4-yl]ethylamino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 67016774
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[[(1S)-1-piperidin-4-ylethyl]amino]-7H-pteridin-6-one
CID 67016567
2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile
CID 87237527
4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid
CID 175603860
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(4-methylanilino)-7H-pteridin-6-one
CID 171081916
8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one
CID 171081682
N-cyclohexyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzamide
CID 163503299
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
methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate
CID 178015453
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one?
The IUPAC name of 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) is 8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for 8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one?
The canonical SMILES for 8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(N[C@@H](C)C3CCN(C(=O)C(C)(C)O)CC3)nc2N1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one?
The InChIKey is DYXAEFNZZWTGAG-UCFFOFKASA-N. The full InChI is InChI=1S/C25H40N6O3/c1-6-19-22(32)29(5)20-15-26-24(28-21(20)31(19)18-9-7-8-10-18)27-16(2)17-11-13-30(14-12-17)23(33)25(3,4)34/h15-19,34H,6-14H2,1-5H3,(H,26,27,28)/t16-,19?/m0/s1.
What are the key properties of 8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one?
8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one has a molecular weight of 472.63 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 67016905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).