(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one

C27H29N7O — CID 71566133

IUPAC(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one
SMILESCc1ccc(N2C(=O)[C@@H](C)N(C3CCCCC3)c3nc(Nc4ccc5[nH]ncc5c4)ncc32)cc1
InChIInChI=1S/C27H29N7O/c1-17-8-11-22(12-9-17)34-24-16-28-27(30-20-10-13-23-19(14-20)15-29-32-23)31-25(24)33(18(2)26(34)35)21-6-4-3-5-7-21/h8-16,18,21H,3-7H2,1-2H3,(H,29,32)(H,28,30,31)/t18-/m1/s1
InChIKeyXAPWCQWKVRVQFG-GOSISDBHSA-N
MW467.58 g/mol
LogP5.61
Rot. Bonds4

About (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one

(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one (PubChem CID 71566133) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one
PubChem CID71566133
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one
SMILESCc1ccc(N2C(=O)[C@@H](C)N(C3CCCCC3)c3nc(Nc4ccc5[nH]ncc5c4)ncc32)cc1
InChIInChI=1S/C27H29N7O/c1-17-8-11-22(12-9-17)34-24-16-28-27(30-20-10-13-23-19(14-20)15-29-32-23)31-25(24)33(18(2)26(34)35)21-6-4-3-5-7-21/h8-16,18,21H,3-7H2,1-2H3,(H,29,32)(H,28,30,31)/t18-/m1/s1
InChIKeyXAPWCQWKVRVQFG-GOSISDBHSA-N
XLogP5.61
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one?
The IUPAC name of (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one (CID 71566133) is (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one is Cc1ccc(N2C(=O)[C@@H](C)N(C3CCCCC3)c3nc(Nc4ccc5[nH]ncc5c4)ncc32)cc1.
What is the InChIKey of (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one?
The InChIKey is XAPWCQWKVRVQFG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N7O/c1-17-8-11-22(12-9-17)34-24-16-28-27(30-20-10-13-23-19(14-20)15-29-32-23)31-25(24)33(18(2)26(34)35)21-6-4-3-5-7-21/h8-16,18,21H,3-7H2,1-2H3,(H,29,32)(H,28,30,31)/t18-/m1/s1.
What are the key properties of (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one?
(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one has a molecular weight of 467.58 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one is sourced from PubChem (CID 71566133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).