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

C27H38N6O2 — CID 155525053

IUPAC(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C27H38N6O2/c1-5-22-26(34)32(3)23-17-28-27(30-25(23)33(22)20-8-6-7-9-20)29-21-11-10-19(16-24(21)35-4)18-12-14-31(2)15-13-18/h10-11,16-18,20,22H,5-9,12-15H2,1-4H3,(H,28,29,30)/t22-/m1/s1
InChIKeyWCMQEPUDHFATFM-JOCHJYFZSA-N
MW478.64 g/mol
LogP4.54
Rot. Bonds6

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

(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one (PubChem CID 155525053) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one
PubChem CID155525053
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C27H38N6O2/c1-5-22-26(34)32(3)23-17-28-27(30-25(23)33(22)20-8-6-7-9-20)29-21-11-10-19(16-24(21)35-4)18-12-14-31(2)15-13-18/h10-11,16-18,20,22H,5-9,12-15H2,1-4H3,(H,28,29,30)/t22-/m1/s1
InChIKeyWCMQEPUDHFATFM-JOCHJYFZSA-N
XLogP4.54
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one?
The IUPAC name of (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one (CID 155525053) is (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one?
The canonical SMILES for (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one?
The InChIKey is WCMQEPUDHFATFM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-5-22-26(34)32(3)23-17-28-27(30-25(23)33(22)20-8-6-7-9-20)29-21-11-10-19(16-24(21)35-4)18-12-14-31(2)15-13-18/h10-11,16-18,20,22H,5-9,12-15H2,1-4H3,(H,28,29,30)/t22-/m1/s1.
What are the key properties of (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one?
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one has a molecular weight of 478.64 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 155525053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).