CID 177210775

C40H47BClF4N6O2 — CID 177210775

IUPAC—
SMILES[H]/N=C(\[B]NC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(CN4CC(C)OC(C)C4)c3c2=O)c1C
InChIInChI=1S/C40H47BClF4N6O2/c1-21(2)30(15-25-13-28(43)17-29(44)14-25)38-50-37-35(39(53)52(38)33-8-7-31(42)34(24(33)5)36(47)41-48-6)27(20-51-18-22(3)54-23(4)19-51)16-32(49-37)26-9-11-40(45,46)12-10-26/h7-8,13-14,16-17,21-23,26,30,47-48H,9-12,15,18-20H2,1-6H3/b47-36-
InChIKeyLUNGOCKDNJWRQM-OBRSZTFSSA-N
MW766.11 g/mol
LogP8.07
Rot. Bonds11

About CID 177210775

CID 177210775 (PubChem CID 177210775) has the molecular formula C40H47BClF4N6O2 and a molecular weight of 766.11 g/mol.

Molecular Properties

Compound NameCID 177210775
PubChem CID177210775
Molecular FormulaC40H47BClF4N6O2
Molecular Weight766.11 g/mol
Exact Mass765.35
IUPAC Name—
SMILES[H]/N=C(\[B]NC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(CN4CC(C)OC(C)C4)c3c2=O)c1C
InChIInChI=1S/C40H47BClF4N6O2/c1-21(2)30(15-25-13-28(43)17-29(44)14-25)38-50-37-35(39(53)52(38)33-8-7-31(42)34(24(33)5)36(47)41-48-6)27(20-51-18-22(3)54-23(4)19-51)16-32(49-37)26-9-11-40(45,46)12-10-26/h7-8,13-14,16-17,21-23,26,30,47-48H,9-12,15,18-20H2,1-6H3/b47-36-
InChIKeyLUNGOCKDNJWRQM-OBRSZTFSSA-N
XLogP8.07
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.11
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135870827
CID 177210512
CID 177210512
3-(3-Butanimidoyl-2-methyl-4-methylchloranuidylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-(ethylamino)pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfinylmethane
CID 177210517
3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane
CID 177210530
CID 177210554
CID 177210554
N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide
CID 177210585
CID 177210599
CID 177210599
1-Aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane
CID 177210608
1-Aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide
CID 177210612
CID 177210650
CID 177210650
3-(3-Butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane
CID 177210669
2-[1-(3,5-Difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane
CID 177210728

Frequently Asked Questions

What is the IUPAC name of CID 177210775?
The IUPAC name of CID 177210775 (CID 177210775) is not available.
What is the SMILES notation for CID 177210775?
The canonical SMILES for CID 177210775 is [H]/N=C(\[B]NC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(CN4CC(C)OC(C)C4)c3c2=O)c1C.
What is the InChIKey of CID 177210775?
The InChIKey is LUNGOCKDNJWRQM-OBRSZTFSSA-N. The full InChI is InChI=1S/C40H47BClF4N6O2/c1-21(2)30(15-25-13-28(43)17-29(44)14-25)38-50-37-35(39(53)52(38)33-8-7-31(42)34(24(33)5)36(47)41-48-6)27(20-51-18-22(3)54-23(4)19-51)16-32(49-37)26-9-11-40(45,46)12-10-26/h7-8,13-14,16-17,21-23,26,30,47-48H,9-12,15,18-20H2,1-6H3/b47-36-.
What are the key properties of CID 177210775?
CID 177210775 has a molecular weight of 766.11 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177210775 is sourced from PubChem (CID 177210775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).