CID 174075149

C33H30B4ClFN6O2 — CID 174075149

IUPAC—
SMILES[B]/C=C(\[B])C(=O)N1CCN(c2nc(=O)n(-c3c(CC)ccnc3C(C)C)c3nc(-c4c(F)cccc4C=C([B])[B])c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C33H30B4ClFN6O2/c1-5-19-9-10-40-27(17(2)3)29(19)45-31-21(14-23(38)28(41-31)26-20(13-25(36)37)7-6-8-24(26)39)30(42-33(45)47)44-12-11-43(16-18(44)4)32(46)22(35)15-34/h6-10,13-15,17-18H,5,11-12,16H2,1-4H3/b22-15-/t18-/m0/s1
InChIKeyJCCHNWVLAMHOKL-CEZZIEKDSA-N
MW640.34 g/mol
LogP4.17
Rot. Bonds7

About CID 174075149

CID 174075149 (PubChem CID 174075149) has the molecular formula C33H30B4ClFN6O2 and a molecular weight of 640.34 g/mol.

Molecular Properties

Compound NameCID 174075149
PubChem CID174075149
Molecular FormulaC33H30B4ClFN6O2
Molecular Weight640.34 g/mol
Exact Mass640.25
IUPAC Name—
SMILES[B]/C=C(\[B])C(=O)N1CCN(c2nc(=O)n(-c3c(CC)ccnc3C(C)C)c3nc(-c4c(F)cccc4C=C([B])[B])c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C33H30B4ClFN6O2/c1-5-19-9-10-40-27(17(2)3)29(19)45-31-21(14-23(38)28(41-31)26-20(13-25(36)37)7-6-8-24(26)39)30(42-33(45)47)44-12-11-43(16-18(44)4)32(46)22(35)15-34/h6-10,13-15,17-18H,5,11-12,16H2,1-4H3/b22-15-/t18-/m0/s1
InChIKeyJCCHNWVLAMHOKL-CEZZIEKDSA-N
XLogP4.17
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 174075149 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174074595
CID 174074595
6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 168724729
6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 168724813
6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 168724697
6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 164811488
6-chloro-4-[(2S)-4-[2-(2,6-dichlorophenoxy)acetyl]-2-methylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 167313951
6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 163378501
(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271131
7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 168724555
7-(2-amino-3,6-difluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155727117
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 168724618
CID 174074639
CID 174074639

Frequently Asked Questions

What is the IUPAC name of CID 174075149?
The IUPAC name of CID 174075149 (CID 174075149) is not available.
What is the SMILES notation for CID 174075149?
The canonical SMILES for CID 174075149 is [B]/C=C(\[B])C(=O)N1CCN(c2nc(=O)n(-c3c(CC)ccnc3C(C)C)c3nc(-c4c(F)cccc4C=C([B])[B])c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of CID 174075149?
The InChIKey is JCCHNWVLAMHOKL-CEZZIEKDSA-N. The full InChI is InChI=1S/C33H30B4ClFN6O2/c1-5-19-9-10-40-27(17(2)3)29(19)45-31-21(14-23(38)28(41-31)26-20(13-25(36)37)7-6-8-24(26)39)30(42-33(45)47)44-12-11-43(16-18(44)4)32(46)22(35)15-34/h6-10,13-15,17-18H,5,11-12,16H2,1-4H3/b22-15-/t18-/m0/s1.
What are the key properties of CID 174075149?
CID 174075149 has a molecular weight of 640.34 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075149 is sourced from PubChem (CID 174075149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).