(7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one

C20H18N8O — CID 177375856

IUPAC(7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one
SMILESC#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc4c(N)n[nH]c4c3)ncc21
InChIInChI=1S/C20H18N8O/c1-4-8-27-12(3)19(29)28(9-5-2)16-11-22-20(24-18(16)27)23-13-6-7-14-15(10-13)25-26-17(14)21/h1-2,6-7,10-12H,8-9H2,3H3,(H3,21,25,26)(H,22,23,24)/t12-/m1/s1
InChIKeyXCWZMDVHDKCZRP-GFCCVEGCSA-N
MW386.42 g/mol
LogP1.49
Rot. Bonds4

About (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one

(7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one (PubChem CID 177375856) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one
PubChem CID177375856
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name(7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one
SMILESC#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc4c(N)n[nH]c4c3)ncc21
InChIInChI=1S/C20H18N8O/c1-4-8-27-12(3)19(29)28(9-5-2)16-11-22-20(24-18(16)27)23-13-6-7-14-15(10-13)25-26-17(14)21/h1-2,6-7,10-12H,8-9H2,3H3,(H3,21,25,26)(H,22,23,24)/t12-/m1/s1
InChIKeyXCWZMDVHDKCZRP-GFCCVEGCSA-N
XLogP1.49
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one with MolForge

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Launch Full Analysis

Related Compounds

[4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid
CID 177375859
3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 123992789
2-(4-amino-2-hydroxyanilino)-8-(2,2-dimethylpropyl)-5,7-dimethyl-7H-pteridin-6-one
CID 143189203
(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one
CID 71566133
4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
CID 171355050
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 70794562
(7R)-2-(4-amino-2-methoxyanilino)-5,7-dimethyl-8-(2-methylprop-2-enyl)-7H-pteridin-6-one
CID 89246483
3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 121361118
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 51347086
2-N-[3,4-bis(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 141275118
1-cyclopentyl-2-ethyl-4-methyl-7-[(2-methyl-1H-indol-5-yl)amino]pyrimido[5,4-e][1,2,4]triazin-3-one
CID 143652675
4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
CID 159029635

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one?
The IUPAC name of (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one (CID 177375856) is (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one is C#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc4c(N)n[nH]c4c3)ncc21.
What is the InChIKey of (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one?
The InChIKey is XCWZMDVHDKCZRP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N8O/c1-4-8-27-12(3)19(29)28(9-5-2)16-11-22-20(24-18(16)27)23-13-6-7-14-15(10-13)25-26-17(14)21/h1-2,6-7,10-12H,8-9H2,3H3,(H3,21,25,26)(H,22,23,24)/t12-/m1/s1.
What are the key properties of (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one?
(7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one has a molecular weight of 386.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one is sourced from PubChem (CID 177375856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).