CID 89247960

C20H19BN4O2S — CID 89247960

IUPAC—
SMILES[B]c1cc(O)c([C@@]2(C)N=C(N)N(C)C(=O)C2c2ccc(C3(C#N)CC3)cc2)s1
InChIInChI=1S/C20H19BN4O2S/c1-19(16-13(26)9-14(21)28-16)15(17(27)25(2)18(23)24-19)11-3-5-12(6-4-11)20(10-22)7-8-20/h3-6,9,15,26H,7-8H2,1-2H3,(H2,23,24)/t15?,19-/m0/s1
InChIKeyVEJFKGSCDNANQM-FUBQLUNQSA-N
MW390.28 g/mol
LogP1.59
Rot. Bonds3

About CID 89247960

CID 89247960 (PubChem CID 89247960) has the molecular formula C20H19BN4O2S and a molecular weight of 390.28 g/mol.

Molecular Properties

Compound NameCID 89247960
PubChem CID89247960
Molecular FormulaC20H19BN4O2S
Molecular Weight390.28 g/mol
Exact Mass390.13
IUPAC Name—
SMILES[B]c1cc(O)c([C@@]2(C)N=C(N)N(C)C(=O)C2c2ccc(C3(C#N)CC3)cc2)s1
InChIInChI=1S/C20H19BN4O2S/c1-19(16-13(26)9-14(21)28-16)15(17(27)25(2)18(23)24-19)11-3-5-12(6-4-11)20(10-22)7-8-20/h3-6,9,15,26H,7-8H2,1-2H3,(H2,23,24)/t15?,19-/m0/s1
InChIKeyVEJFKGSCDNANQM-FUBQLUNQSA-N
XLogP1.59
TPSA102.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 89005133
3-[5-[2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70131501
3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387760
1-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-methylidene-4-phenyl-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 70136785
CID 89248015
CID 89248015
(6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 145460578
1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile
CID 160501892
5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
CID 89004975
3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile
CID 89005142
5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile
CID 70304746
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388737
2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile
CID 145459637

Frequently Asked Questions

What is the IUPAC name of CID 89247960?
The IUPAC name of CID 89247960 (CID 89247960) is not available.
What is the SMILES notation for CID 89247960?
The canonical SMILES for CID 89247960 is [B]c1cc(O)c([C@@]2(C)N=C(N)N(C)C(=O)C2c2ccc(C3(C#N)CC3)cc2)s1.
What is the InChIKey of CID 89247960?
The InChIKey is VEJFKGSCDNANQM-FUBQLUNQSA-N. The full InChI is InChI=1S/C20H19BN4O2S/c1-19(16-13(26)9-14(21)28-16)15(17(27)25(2)18(23)24-19)11-3-5-12(6-4-11)20(10-22)7-8-20/h3-6,9,15,26H,7-8H2,1-2H3,(H2,23,24)/t15?,19-/m0/s1.
What are the key properties of CID 89247960?
CID 89247960 has a molecular weight of 390.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89247960 is sourced from PubChem (CID 89247960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).