8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one

C30H29F2N5O4 — CID 156805197

IUPAC8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCOc1ncc2cc(-c3ccc4nc(COCC5(C)CC5)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIInChI=1S/C30H29F2N5O4/c1-4-40-29-33-15-19-13-22(27(38)37(26(19)35-29)20-6-8-21(9-7-20)41-28(31)32)18-5-10-23-24(14-18)36(3)25(34-23)16-39-17-30(2)11-12-30/h5-10,13-15,28H,4,11-12,16-17H2,1-3H3
InChIKeyHXWQQOZHHMBBCE-UHFFFAOYSA-N
MW561.59 g/mol
LogP5.65
Rot. Bonds10

About 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one

8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156805197) has the molecular formula C30H29F2N5O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID156805197
Molecular FormulaC30H29F2N5O4
Molecular Weight561.59 g/mol
Exact Mass561.22
IUPAC Name8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCOc1ncc2cc(-c3ccc4nc(COCC5(C)CC5)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIInChI=1S/C30H29F2N5O4/c1-4-40-29-33-15-19-13-22(27(38)37(26(19)35-29)20-6-8-21(9-7-20)41-28(31)32)18-5-10-23-24(14-18)36(3)25(34-23)16-39-17-30(2)11-12-30/h5-10,13-15,28H,4,11-12,16-17H2,1-3H3
InChIKeyHXWQQOZHHMBBCE-UHFFFAOYSA-N
XLogP5.65
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one (CID 156805197) is 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one is CCOc1ncc2cc(-c3ccc4nc(COCC5(C)CC5)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1.
What is the InChIKey of 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HXWQQOZHHMBBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O4/c1-4-40-29-33-15-19-13-22(27(38)37(26(19)35-29)20-6-8-21(9-7-20)41-28(31)32)18-5-10-23-24(14-18)36(3)25(34-23)16-39-17-30(2)11-12-30/h5-10,13-15,28H,4,11-12,16-17H2,1-3H3.
What are the key properties of 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one?
8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 561.59 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156805197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).