7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one

C24H21F2N5O3 — CID 172698772

IUPAC7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4ncn(C)c4c3)Cc3cnc(OCC(F)F)cc32)cc1
InChIInChI=1S/C24H21F2N5O3/c1-29-14-28-19-8-5-17(9-21(19)29)30-12-15-11-27-23(34-13-22(25)26)10-20(15)31(24(30)32)16-3-6-18(33-2)7-4-16/h3-11,14,22H,12-13H2,1-2H3/i2D3
InChIKeyCRHHKFQPFKCXMF-BMSJAHLVSA-N
MW468.48 g/mol
LogP4.90
Rot. Bonds7

About 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one

7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 172698772) has the molecular formula C24H21F2N5O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID172698772
Molecular FormulaC24H21F2N5O3
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4ncn(C)c4c3)Cc3cnc(OCC(F)F)cc32)cc1
InChIInChI=1S/C24H21F2N5O3/c1-29-14-28-19-8-5-17(9-21(19)29)30-12-15-11-27-23(34-13-22(25)26)10-20(15)31(24(30)32)16-3-6-18(33-2)7-4-16/h3-11,14,22H,12-13H2,1-2H3/i2D3
InChIKeyCRHHKFQPFKCXMF-BMSJAHLVSA-N
XLogP4.90
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one
CID 158532850
7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
CID 161210181
7-(2,2-difluoroethoxy)-3-(2,3-dimethylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[3,2-d]pyrimidin-2-one
CID 172723285
3-(1,1-difluoropropan-2-yloxy)-7-(2-methylindazol-5-yl)-5-[4-(trideuteriomethoxy)phenyl]-8H-pyrimido[5,4-c]pyridazin-6-one
CID 172696829
1-(4-chlorophenyl)-7-ethoxy-3-(2-methylindazol-5-yl)-4H-pyrido[3,2-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-[4-(difluoromethoxy)phenyl]-6-fluoro-3-(2-methylindazol-5-yl)-4H-quinazolin-2-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(2-methylindazol-5-yl)-4H-quinazolin-2-one
CID 165014372
5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 154963821
8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 156805218
4-amino-1-[4-(difluoromethoxy)phenyl]-7-(ethylamino)-3-(3-methylbenzimidazol-5-yl)-1,5-naphthyridin-2-one
CID 177182306
8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one
CID 156805234
2-(3-methylbenzimidazol-5-yl)oxyacetic acid
CID 84673953
8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-7-methylidene-2-(2,2,2-trifluoroethoxy)-1,6-naphthyridine
CID 139552582
7-chloro-3-(3,5-dimethoxyphenyl)-1-ethyl-4H-pyrido[4,3-d]pyrimidin-2-one
CID 118222582

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one (CID 172698772) is 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one is [2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4ncn(C)c4c3)Cc3cnc(OCC(F)F)cc32)cc1.
What is the InChIKey of 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is CRHHKFQPFKCXMF-BMSJAHLVSA-N. The full InChI is InChI=1S/C24H21F2N5O3/c1-29-14-28-19-8-5-17(9-21(19)29)30-12-15-11-27-23(34-13-22(25)26)10-20(15)31(24(30)32)16-3-6-18(33-2)7-4-16/h3-11,14,22H,12-13H2,1-2H3/i2D3.
What are the key properties of 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 468.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 172698772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).