CID 155691274

C29H27Cl2F3N7O3Si — CID 155691274

IUPAC—
SMILESCNC(=O)c1ncc(-n2c(N[Si](C)c3ccc(C(F)(F)F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)n1C
InChIInChI=1S/C29H27Cl2F3N7O3Si/c1-15-11-19-22(14-40(15)26(43)16-5-10-20(30)21(31)12-16)37-28(38-45(4)18-8-6-17(7-9-18)29(32,33)34)41(27(19)44)23-13-36-24(39(23)3)25(42)35-2/h5-10,12-13,15H,11,14H2,1-4H3,(H,35,42)(H,37,38)/t15-/m1/s1
InChIKeyDXPKKNHHUFYSJK-OAHLLOKOSA-N
MW677.57 g/mol
LogP4.18
Rot. Bonds6

About CID 155691274

CID 155691274 (PubChem CID 155691274) has the molecular formula C29H27Cl2F3N7O3Si and a molecular weight of 677.57 g/mol.

Molecular Properties

Compound NameCID 155691274
PubChem CID155691274
Molecular FormulaC29H27Cl2F3N7O3Si
Molecular Weight677.57 g/mol
Exact Mass676.13
IUPAC Name—
SMILESCNC(=O)c1ncc(-n2c(N[Si](C)c3ccc(C(F)(F)F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)n1C
InChIInChI=1S/C29H27Cl2F3N7O3Si/c1-15-11-19-22(14-40(15)26(43)16-5-10-20(30)21(31)12-16)37-28(38-45(4)18-8-6-17(7-9-18)29(32,33)34)41(27(19)44)23-13-36-24(39(23)3)25(42)35-2/h5-10,12-13,15H,11,14H2,1-4H3,(H,35,42)(H,37,38)/t15-/m1/s1
InChIKeyDXPKKNHHUFYSJK-OAHLLOKOSA-N
XLogP4.18
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 155691211
CID 155691211
4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 167416542
4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide
CID 155113171
4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 167416493
4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113712
2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113670
(6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 167416531
4-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113202
[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate
CID 155102272
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113552
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113532
3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
CID 167416494

Frequently Asked Questions

What is the IUPAC name of CID 155691274?
The IUPAC name of CID 155691274 (CID 155691274) is not available.
What is the SMILES notation for CID 155691274?
The canonical SMILES for CID 155691274 is CNC(=O)c1ncc(-n2c(N[Si](C)c3ccc(C(F)(F)F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)n1C.
What is the InChIKey of CID 155691274?
The InChIKey is DXPKKNHHUFYSJK-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H27Cl2F3N7O3Si/c1-15-11-19-22(14-40(15)26(43)16-5-10-20(30)21(31)12-16)37-28(38-45(4)18-8-6-17(7-9-18)29(32,33)34)41(27(19)44)23-13-36-24(39(23)3)25(42)35-2/h5-10,12-13,15H,11,14H2,1-4H3,(H,35,42)(H,37,38)/t15-/m1/s1.
What are the key properties of CID 155691274?
CID 155691274 has a molecular weight of 677.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155691274 is sourced from PubChem (CID 155691274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).