CID 163976320

C22H18BClF2N4O2PS — CID 163976320

IUPAC—
SMILES[2H][B]P=S=O.[3H]c1cccc(F)c1-c1nc2c(cc1F)c(Cl)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C22H17ClF2N4O.BHOPS/c1-11(2)17-19(12(3)8-9-26-17)29-21-14(20(23)28-22(29)30)10-16(25)18(27-21)13-6-4-5-7-15(13)24;1-3-4-2/h4-11H,1-3H3;1H/i6T;1D
InChIKeySAMQSZRCXHCYLE-ZMIFXIRFSA-N
MW520.73 g/mol
LogP5.08
Rot. Bonds4

About CID 163976320

CID 163976320 (PubChem CID 163976320) has the molecular formula C22H18BClF2N4O2PS and a molecular weight of 520.73 g/mol.

Molecular Properties

Compound NameCID 163976320
PubChem CID163976320
Molecular FormulaC22H18BClF2N4O2PS
Molecular Weight520.73 g/mol
Exact Mass520.08
IUPAC Name—
SMILES[2H][B]P=S=O.[3H]c1cccc(F)c1-c1nc2c(cc1F)c(Cl)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C22H17ClF2N4O.BHOPS/c1-11(2)17-19(12(3)8-9-26-17)29-21-14(20(23)28-22(29)30)10-16(25)18(27-21)13-6-4-5-7-15(13)24;1-3-4-2/h4-11H,1-3H3;1H/i6T;1D
InChIKeySAMQSZRCXHCYLE-ZMIFXIRFSA-N
XLogP5.08
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfanyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155727100
4,7-dichloro-6-fluoro-1-[4-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 156697793
6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one
CID 146235182
tert-butyl 3-[[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 146235933
4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292648
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 175891247
4,7-dichloro-1-[2-(1,1-difluoroethyl)-4-methyl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
CID 156697785
6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235851
tert-butyl 8-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164523583
6-bromo-4-chloro-7-iodo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazolin-2-one
CID 164523585
7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one
CID 163716638
(4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid
CID 172741212

Frequently Asked Questions

What is the IUPAC name of CID 163976320?
The IUPAC name of CID 163976320 (CID 163976320) is not available.
What is the SMILES notation for CID 163976320?
The canonical SMILES for CID 163976320 is [2H][B]P=S=O.[3H]c1cccc(F)c1-c1nc2c(cc1F)c(Cl)nc(=O)n2-c1c(C)ccnc1C(C)C.
What is the InChIKey of CID 163976320?
The InChIKey is SAMQSZRCXHCYLE-ZMIFXIRFSA-N. The full InChI is InChI=1S/C22H17ClF2N4O.BHOPS/c1-11(2)17-19(12(3)8-9-26-17)29-21-14(20(23)28-22(29)30)10-16(25)18(27-21)13-6-4-5-7-15(13)24;1-3-4-2/h4-11H,1-3H3;1H/i6T;1D.
What are the key properties of CID 163976320?
CID 163976320 has a molecular weight of 520.73 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163976320 is sourced from PubChem (CID 163976320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).