CID 174039962

C29H29BF3N10O3P — CID 174039962

IUPAC—
SMILES[B]c1cnc(Nc2cc(-c3cnn(C)c3)c(N3CCOCC3)nc2OCC(F)(F)F)nc1Nc1ccc2nccnc2c1P(C)(C)=O
InChIInChI=1S/C29H29BF3N10O3P/c1-42-15-17(13-37-42)18-12-22(27(46-16-29(31,32)33)41-26(18)43-8-10-45-11-9-43)39-28-36-14-19(30)25(40-28)38-21-5-4-20-23(35-7-6-34-20)24(21)47(2,3)44/h4-7,12-15H,8-11,16H2,1-3H3,(H2,36,38,39,40)
InChIKeyCMZRPVRZUFZNSV-UHFFFAOYSA-N
MW664.40 g/mol
LogP3.52
Rot. Bonds9

About CID 174039962

CID 174039962 (PubChem CID 174039962) has the molecular formula C29H29BF3N10O3P and a molecular weight of 664.40 g/mol.

Molecular Properties

Compound NameCID 174039962
PubChem CID174039962
Molecular FormulaC29H29BF3N10O3P
Molecular Weight664.40 g/mol
Exact Mass664.22
IUPAC Name—
SMILES[B]c1cnc(Nc2cc(-c3cnn(C)c3)c(N3CCOCC3)nc2OCC(F)(F)F)nc1Nc1ccc2nccnc2c1P(C)(C)=O
InChIInChI=1S/C29H29BF3N10O3P/c1-42-15-17(13-37-42)18-12-22(27(46-16-29(31,32)33)41-26(18)43-8-10-45-11-9-43)39-28-36-14-19(30)25(40-28)38-21-5-4-20-23(35-7-6-34-20)24(21)47(2,3)44/h4-7,12-15H,8-11,16H2,1-3H3,(H2,36,38,39,40)
InChIKeyCMZRPVRZUFZNSV-UHFFFAOYSA-N
XLogP3.52
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 163847814
N-(5-bromo-2-chloropyrimidin-4-yl)-5-dimethylphosphorylquinoxalin-6-amine;5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine;2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylaniline
CID 167542224
5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 168838634
5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 163816479
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine
CID 175555825
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 156695922
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168838510
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 167428750
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 175105946
N-[6-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 163518048
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine
CID 175105819
4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 170318581

Frequently Asked Questions

What is the IUPAC name of CID 174039962?
The IUPAC name of CID 174039962 (CID 174039962) is not available.
What is the SMILES notation for CID 174039962?
The canonical SMILES for CID 174039962 is [B]c1cnc(Nc2cc(-c3cnn(C)c3)c(N3CCOCC3)nc2OCC(F)(F)F)nc1Nc1ccc2nccnc2c1P(C)(C)=O.
What is the InChIKey of CID 174039962?
The InChIKey is CMZRPVRZUFZNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BF3N10O3P/c1-42-15-17(13-37-42)18-12-22(27(46-16-29(31,32)33)41-26(18)43-8-10-45-11-9-43)39-28-36-14-19(30)25(40-28)38-21-5-4-20-23(35-7-6-34-20)24(21)47(2,3)44/h4-7,12-15H,8-11,16H2,1-3H3,(H2,36,38,39,40).
What are the key properties of CID 174039962?
CID 174039962 has a molecular weight of 664.40 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174039962 is sourced from PubChem (CID 174039962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).