CID 174074639

C34H34B2ClFN6O2 — CID 174074639

IUPAC—
SMILES[B]C([B])=C(C)c1cccc(F)c1-c1nc2c(cc1Cl)c(N1[C@@H](C)CN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C34H34B2ClFN6O2/c1-8-26(45)42-15-19(5)43(20(6)16-42)33-23-14-24(37)29(27-22(21(7)31(35)36)10-9-11-25(27)38)40-32(23)44(34(46)41-33)30-18(4)12-13-39-28(30)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3/t19-,20-/m0/s1
InChIKeyAHQNAQXHSBJEDC-PMACEKPBSA-N
MW634.76 g/mol
LogP5.70
Rot. Bonds6

About CID 174074639

CID 174074639 (PubChem CID 174074639) has the molecular formula C34H34B2ClFN6O2 and a molecular weight of 634.76 g/mol.

Molecular Properties

Compound NameCID 174074639
PubChem CID174074639
Molecular FormulaC34H34B2ClFN6O2
Molecular Weight634.76 g/mol
Exact Mass634.26
IUPAC Name—
SMILES[B]C([B])=C(C)c1cccc(F)c1-c1nc2c(cc1Cl)c(N1[C@@H](C)CN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C34H34B2ClFN6O2/c1-8-26(45)42-15-19(5)43(20(6)16-42)33-23-14-24(37)29(27-22(21(7)31(35)36)10-9-11-25(27)38)40-32(23)44(34(46)41-33)30-18(4)12-13-39-28(30)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3/t19-,20-/m0/s1
InChIKeyAHQNAQXHSBJEDC-PMACEKPBSA-N
XLogP5.70
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.70
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 174074639 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

4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235742
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
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 168724849
CID 174074595
CID 174074595
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 168724601
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235499
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167218117
7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146699927
6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one
CID 152810765
16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 166056094
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-fluoro-7-(2-fluoro-6-sulfanylphenyl)-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 155774806

Frequently Asked Questions

What is the IUPAC name of CID 174074639?
The IUPAC name of CID 174074639 (CID 174074639) is not available.
What is the SMILES notation for CID 174074639?
The canonical SMILES for CID 174074639 is [B]C([B])=C(C)c1cccc(F)c1-c1nc2c(cc1Cl)c(N1[C@@H](C)CN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C.
What is the InChIKey of CID 174074639?
The InChIKey is AHQNAQXHSBJEDC-PMACEKPBSA-N. The full InChI is InChI=1S/C34H34B2ClFN6O2/c1-8-26(45)42-15-19(5)43(20(6)16-42)33-23-14-24(37)29(27-22(21(7)31(35)36)10-9-11-25(27)38)40-32(23)44(34(46)41-33)30-18(4)12-13-39-28(30)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3/t19-,20-/m0/s1.
What are the key properties of CID 174074639?
CID 174074639 has a molecular weight of 634.76 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074639 is sourced from PubChem (CID 174074639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).