CID 155691211

C31H27ClF4N5O3Si — CID 155691211

IUPAC—
SMILESCNC(=O)c1ccc(-n2c(N[Si](C)c3ccc(F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C31H27ClF4N5O3Si/c1-17-14-23-26(16-40(17)28(43)19-6-13-25(32)24(15-19)31(34,35)36)38-30(39-45(3)22-11-7-20(33)8-12-22)41(29(23)44)21-9-4-18(5-10-21)27(42)37-2/h4-13,15,17H,14,16H2,1-3H3,(H,37,42)(H,38,39)/t17-/m1/s1
InChIKeyCRBJCOBXZWOESX-QGZVFWFLSA-N
MW657.12 g/mol
LogP4.93
Rot. Bonds6

About CID 155691211

CID 155691211 (PubChem CID 155691211) has the molecular formula C31H27ClF4N5O3Si and a molecular weight of 657.12 g/mol.

Molecular Properties

Compound NameCID 155691211
PubChem CID155691211
Molecular FormulaC31H27ClF4N5O3Si
Molecular Weight657.12 g/mol
Exact Mass656.15
IUPAC Name—
SMILESCNC(=O)c1ccc(-n2c(N[Si](C)c3ccc(F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C31H27ClF4N5O3Si/c1-17-14-23-26(16-40(17)28(43)19-6-13-25(32)24(15-19)31(34,35)36)38-30(39-45(3)22-11-7-20(33)8-12-22)41(29(23)44)21-9-4-18(5-10-21)27(42)37-2/h4-13,15,17H,14,16H2,1-3H3,(H,37,42)(H,38,39)/t17-/m1/s1
InChIKeyCRBJCOBXZWOESX-QGZVFWFLSA-N
XLogP4.93
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.12
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
CID 155691274
CID 155691274
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
4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 166985970
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)-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
4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155102074
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
4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113198
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

Frequently Asked Questions

What is the IUPAC name of CID 155691211?
The IUPAC name of CID 155691211 (CID 155691211) is not available.
What is the SMILES notation for CID 155691211?
The canonical SMILES for CID 155691211 is CNC(=O)c1ccc(-n2c(N[Si](C)c3ccc(F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)cc1.
What is the InChIKey of CID 155691211?
The InChIKey is CRBJCOBXZWOESX-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H27ClF4N5O3Si/c1-17-14-23-26(16-40(17)28(43)19-6-13-25(32)24(15-19)31(34,35)36)38-30(39-45(3)22-11-7-20(33)8-12-22)41(29(23)44)21-9-4-18(5-10-21)27(42)37-2/h4-13,15,17H,14,16H2,1-3H3,(H,37,42)(H,38,39)/t17-/m1/s1.
What are the key properties of CID 155691211?
CID 155691211 has a molecular weight of 657.12 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155691211 is sourced from PubChem (CID 155691211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).