8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one

C29H40N10O2 — CID 175603828

IUPAC8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCN(C)CC5)nn4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H40N10O2/c1-5-24-28(40)36(3)25-17-30-29(32-27(25)39(24)21-8-6-7-9-21)31-23-11-10-22(16-26(23)41-4)38-19-20(33-34-38)18-37-14-12-35(2)13-15-37/h10-11,16-17,19,21,24H,5-9,12-15,18H2,1-4H3,(H,30,31,32)
InChIKeyDIHJMAJZPUPMSC-UHFFFAOYSA-N
MW560.71 g/mol
LogP3.06
Rot. Bonds8

About 8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one

8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one (PubChem CID 175603828) has the molecular formula C29H40N10O2 and a molecular weight of 560.71 g/mol. Its IUPAC name is 8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one
PubChem CID175603828
Molecular FormulaC29H40N10O2
Molecular Weight560.71 g/mol
Exact Mass560.33
IUPAC Name8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCN(C)CC5)nn4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H40N10O2/c1-5-24-28(40)36(3)25-17-30-29(32-27(25)39(24)21-8-6-7-9-21)31-23-11-10-22(16-26(23)41-4)38-19-20(33-34-38)18-37-14-12-35(2)13-15-37/h10-11,16-17,19,21,24H,5-9,12-15,18H2,1-4H3,(H,30,31,32)
InChIKeyDIHJMAJZPUPMSC-UHFFFAOYSA-N
XLogP3.06
TPSA107.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 155553924
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
ethyl 5-[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxyphenyl]-1,3,4-oxadiazole-2-carboxylate
CID 175603854
5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
CID 86269253
(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[1-(piperidin-4-ylamino)ethenyl]anilino]-5-methyl-7H-pteridin-6-one
CID 89133996
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-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one?
The IUPAC name of 8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one (CID 175603828) is 8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for 8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one?
The canonical SMILES for 8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCN(C)CC5)nn4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one?
The InChIKey is DIHJMAJZPUPMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N10O2/c1-5-24-28(40)36(3)25-17-30-29(32-27(25)39(24)21-8-6-7-9-21)31-23-11-10-22(16-26(23)41-4)38-19-20(33-34-38)18-37-14-12-35(2)13-15-37/h10-11,16-17,19,21,24H,5-9,12-15,18H2,1-4H3,(H,30,31,32).
What are the key properties of 8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one?
8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one has a molecular weight of 560.71 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 175603828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).