(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one

C26H39N7O3 — CID 11504228

IUPAC(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(N4CCN(CCCO)CC4)cc3OC)nc2N1C(C)C
InChIInChI=1S/C26H39N7O3/c1-6-21-25(35)30(4)22-17-27-26(29-24(22)33(21)18(2)3)28-20-9-8-19(16-23(20)36-5)32-13-11-31(12-14-32)10-7-15-34/h8-9,16-18,21,34H,6-7,10-15H2,1-5H3,(H,27,28,29)/t21-/m1/s1
InChIKeyFVZXBGYTFLBZDB-OAQYLSRUSA-N
MW497.64 g/mol
LogP2.70
Rot. Bonds9

About (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one

(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one (PubChem CID 11504228) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
PubChem CID11504228
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Name(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(N4CCN(CCCO)CC4)cc3OC)nc2N1C(C)C
InChIInChI=1S/C26H39N7O3/c1-6-21-25(35)30(4)22-17-27-26(29-24(22)33(21)18(2)3)28-20-9-8-19(16-23(20)36-5)32-13-11-31(12-14-32)10-7-15-34/h8-9,16-18,21,34H,6-7,10-15H2,1-5H3,(H,27,28,29)/t21-/m1/s1
InChIKeyFVZXBGYTFLBZDB-OAQYLSRUSA-N
XLogP2.70
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(7R)-7-ethyl-2-[2-methoxy-4-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 11699748
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 143660516
(7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 143522221
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
(7R)-7-ethyl-2-hydrazinyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 58405428
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
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
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
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide
CID 145208012

Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The IUPAC name of (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one (CID 11504228) is (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The canonical SMILES for (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(N4CCN(CCCO)CC4)cc3OC)nc2N1C(C)C.
What is the InChIKey of (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The InChIKey is FVZXBGYTFLBZDB-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-6-21-25(35)30(4)22-17-27-26(29-24(22)33(21)18(2)3)28-20-9-8-19(16-23(20)36-5)32-13-11-31(12-14-32)10-7-15-34/h8-9,16-18,21,34H,6-7,10-15H2,1-5H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one has a molecular weight of 497.64 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one is sourced from PubChem (CID 11504228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).