CID 174019404

C30H30ClFN5O5SSi — CID 174019404

IUPAC—
SMILESC=CC(=O)N1C[Si](C)N(c2nc(=O)n(-c3c(CC)cccc3S(C)(=O)=O)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H30ClFN5O5SSi/c1-6-18-10-8-13-23(43(4,41)42)27(18)37-29-19(14-20(31)26(33-29)25-21(32)11-9-12-22(25)38)28(34-30(37)40)36-15-17(3)35(16-44(36)5)24(39)7-2/h7-14,17,38H,2,6,15-16H2,1,3-5H3/t17-/m1/s1
InChIKeyGFPVLVKEPOQHBX-QGZVFWFLSA-N
MW655.20 g/mol
LogP4.30
Rot. Bonds6

About CID 174019404

CID 174019404 (PubChem CID 174019404) has the molecular formula C30H30ClFN5O5SSi and a molecular weight of 655.20 g/mol.

Molecular Properties

Compound NameCID 174019404
PubChem CID174019404
Molecular FormulaC30H30ClFN5O5SSi
Molecular Weight655.20 g/mol
Exact Mass654.14
IUPAC Name—
SMILESC=CC(=O)N1C[Si](C)N(c2nc(=O)n(-c3c(CC)cccc3S(C)(=O)=O)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H30ClFN5O5SSi/c1-6-18-10-8-13-23(43(4,41)42)27(18)37-29-19(14-20(31)26(33-29)25-21(32)11-9-12-22(25)38)28(34-30(37)40)36-15-17(3)35(16-44(36)5)24(39)7-2/h7-14,17,38H,2,6,15-16H2,1,3-5H3/t17-/m1/s1
InChIKeyGFPVLVKEPOQHBX-QGZVFWFLSA-N
XLogP4.30
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.20
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-ethyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 156805852
4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde
CID 167075240
6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile
CID 146254415
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
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-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235804
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281586
6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254406
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235503
6-chloro-1-(2,6-dimethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235923
[3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 175270668
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 164811476

Frequently Asked Questions

What is the IUPAC name of CID 174019404?
The IUPAC name of CID 174019404 (CID 174019404) is not available.
What is the SMILES notation for CID 174019404?
The canonical SMILES for CID 174019404 is C=CC(=O)N1C[Si](C)N(c2nc(=O)n(-c3c(CC)cccc3S(C)(=O)=O)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of CID 174019404?
The InChIKey is GFPVLVKEPOQHBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H30ClFN5O5SSi/c1-6-18-10-8-13-23(43(4,41)42)27(18)37-29-19(14-20(31)26(33-29)25-21(32)11-9-12-22(25)38)28(34-30(37)40)36-15-17(3)35(16-44(36)5)24(39)7-2/h7-14,17,38H,2,6,15-16H2,1,3-5H3/t17-/m1/s1.
What are the key properties of CID 174019404?
CID 174019404 has a molecular weight of 655.20 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174019404 is sourced from PubChem (CID 174019404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).