CID 174074595

C34H34B2ClFN6O2 — CID 174074595

IUPAC—
SMILES[B]C([B])=Cc1cccc(F)c1-c1nc2c(cc1Cl)c(N1[C@@H](C)CN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(CC)ccnc1C(C)C
InChIInChI=1S/C34H34B2ClFN6O2/c1-7-21-12-13-39-29(18(3)4)31(21)44-32-23(15-24(37)30(40-32)28-22(14-26(35)36)10-9-11-25(28)38)33(41-34(44)46)43-19(5)16-42(17-20(43)6)27(45)8-2/h8-15,18-20H,2,7,16-17H2,1,3-6H3/t19-,20-/m0/s1
InChIKeyOOFVDENQYAYPLV-PMACEKPBSA-N
MW634.76 g/mol
LogP5.57
Rot. Bonds7

About CID 174074595

CID 174074595 (PubChem CID 174074595) has the molecular formula C34H34B2ClFN6O2 and a molecular weight of 634.76 g/mol.

Molecular Properties

Compound NameCID 174074595
PubChem CID174074595
Molecular FormulaC34H34B2ClFN6O2
Molecular Weight634.76 g/mol
Exact Mass634.26
IUPAC Name—
SMILES[B]C([B])=Cc1cccc(F)c1-c1nc2c(cc1Cl)c(N1[C@@H](C)CN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(CC)ccnc1C(C)C
InChIInChI=1S/C34H34B2ClFN6O2/c1-7-21-12-13-39-29(18(3)4)31(21)44-32-23(15-24(37)30(40-32)28-22(14-26(35)36)10-9-11-25(28)38)33(41-34(44)46)43-19(5)16-42(17-20(43)6)27(45)8-2/h8-15,18-20H,2,7,16-17H2,1,3-6H3/t19-,20-/m0/s1
InChIKeyOOFVDENQYAYPLV-PMACEKPBSA-N
XLogP5.57
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.57
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'}

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Related Compounds

CID 174075149
CID 174075149
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
CID 174074639
CID 174074639
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
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-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-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-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-(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
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
CID 167282257
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
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

Frequently Asked Questions

What is the IUPAC name of CID 174074595?
The IUPAC name of CID 174074595 (CID 174074595) is not available.
What is the SMILES notation for CID 174074595?
The canonical SMILES for CID 174074595 is [B]C([B])=Cc1cccc(F)c1-c1nc2c(cc1Cl)c(N1[C@@H](C)CN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(CC)ccnc1C(C)C.
What is the InChIKey of CID 174074595?
The InChIKey is OOFVDENQYAYPLV-PMACEKPBSA-N. The full InChI is InChI=1S/C34H34B2ClFN6O2/c1-7-21-12-13-39-29(18(3)4)31(21)44-32-23(15-24(37)30(40-32)28-22(14-26(35)36)10-9-11-25(28)38)33(41-34(44)46)43-19(5)16-42(17-20(43)6)27(45)8-2/h8-15,18-20H,2,7,16-17H2,1,3-6H3/t19-,20-/m0/s1.
What are the key properties of CID 174074595?
CID 174074595 has a molecular weight of 634.76 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074595 is sourced from PubChem (CID 174074595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).