(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one

C30H33FN8O2 — CID 71566533

IUPAC(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one
SMILESC[C@@H]1C(=O)N(c2ccc(N3CCOCC3)cc2)c2cnc(Nc3cc(F)c4[nH]ncc4c3)nc2N1C1CCCCC1
InChIInChI=1S/C30H33FN8O2/c1-19-29(40)39(24-9-7-22(8-10-24)37-11-13-41-14-12-37)26-18-32-30(35-28(26)38(19)23-5-3-2-4-6-23)34-21-15-20-17-33-36-27(20)25(31)16-21/h7-10,15-19,23H,2-6,11-14H2,1H3,(H,33,36)(H,32,34,35)/t19-/m1/s1
InChIKeyBEOLMKJTKMZFIQ-LJQANCHMSA-N
MW556.65 g/mol
LogP5.28
Rot. Bonds5

About (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one

(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one (PubChem CID 71566533) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one
PubChem CID71566533
Molecular FormulaC30H33FN8O2
Molecular Weight556.65 g/mol
Exact Mass556.27
IUPAC Name(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one
SMILESC[C@@H]1C(=O)N(c2ccc(N3CCOCC3)cc2)c2cnc(Nc3cc(F)c4[nH]ncc4c3)nc2N1C1CCCCC1
InChIInChI=1S/C30H33FN8O2/c1-19-29(40)39(24-9-7-22(8-10-24)37-11-13-41-14-12-37)26-18-32-30(35-28(26)38(19)23-5-3-2-4-6-23)34-21-15-20-17-33-36-27(20)25(31)16-21/h7-10,15-19,23H,2-6,11-14H2,1H3,(H,33,36)(H,32,34,35)/t19-/m1/s1
InChIKeyBEOLMKJTKMZFIQ-LJQANCHMSA-N
XLogP5.28
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one with MolForge

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Launch Full Analysis

Related Compounds

(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one
CID 71566133
3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 123361483
3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile
CID 121361023
3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 121360955
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-morpholin-4-ylphenyl)-7,8-dihydropurine-2,8-diamine
CID 143262426
(6aR)-5-methyl-2-(4-morpholin-4-ylanilino)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 118687440
1-cyclopentyl-2-ethyl-4-methyl-7-(4-morpholin-4-ylanilino)pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69187487
1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one
CID 59686676
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
6-bromo-8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 10227878
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331

Frequently Asked Questions

What is the IUPAC name of (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one?
The IUPAC name of (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one (CID 71566533) is (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one is C[C@@H]1C(=O)N(c2ccc(N3CCOCC3)cc2)c2cnc(Nc3cc(F)c4[nH]ncc4c3)nc2N1C1CCCCC1.
What is the InChIKey of (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one?
The InChIKey is BEOLMKJTKMZFIQ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33FN8O2/c1-19-29(40)39(24-9-7-22(8-10-24)37-11-13-41-14-12-37)26-18-32-30(35-28(26)38(19)23-5-3-2-4-6-23)34-21-15-20-17-33-36-27(20)25(31)16-21/h7-10,15-19,23H,2-6,11-14H2,1H3,(H,33,36)(H,32,34,35)/t19-/m1/s1.
What are the key properties of (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one?
(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one has a molecular weight of 556.65 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one is sourced from PubChem (CID 71566533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).