2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile

C28H30F3N10O+ — CID 177140852

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ncnc(C2CC2)c1-c1nc2c(c(NC[N+]3=CC(c4nc(C(F)(F)F)cn4C(C)C)=C3C)n1)CN(C#N)CC2
InChIInChI=1S/C28H30F3N10O/c1-15(2)41-11-21(28(29,30)31)37-26(41)18-10-40(16(18)3)14-35-24-19-9-39(12-32)8-7-20(19)36-25(38-24)22-23(17-5-6-17)33-13-34-27(22)42-4/h10-11,13,15,17H,5-9,14H2,1-4H3,(H,35,36,38)/q+1
InChIKeyYNBBNKKLRUBBGK-UHFFFAOYSA-N
MW579.61 g/mol
LogP4.35
Rot. Bonds8

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile (PubChem CID 177140852) has the molecular formula C28H30F3N10O+ and a molecular weight of 579.61 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile
PubChem CID177140852
Molecular FormulaC28H30F3N10O+
Molecular Weight579.61 g/mol
Exact Mass579.26
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ncnc(C2CC2)c1-c1nc2c(c(NC[N+]3=CC(c4nc(C(F)(F)F)cn4C(C)C)=C3C)n1)CN(C#N)CC2
InChIInChI=1S/C28H30F3N10O/c1-15(2)41-11-21(28(29,30)31)37-26(41)18-10-40(16(18)3)14-35-24-19-9-39(12-32)8-7-20(19)36-25(38-24)22-23(17-5-6-17)33-13-34-27(22)42-4/h10-11,13,15,17H,5-9,14H2,1-4H3,(H,35,36,38)/q+1
InChIKeyYNBBNKKLRUBBGK-UHFFFAOYSA-N
XLogP4.35
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile (CID 177140852) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile is COc1ncnc(C2CC2)c1-c1nc2c(c(NC[N+]3=CC(c4nc(C(F)(F)F)cn4C(C)C)=C3C)n1)CN(C#N)CC2.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile?
The InChIKey is YNBBNKKLRUBBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N10O/c1-15(2)41-11-21(28(29,30)31)37-26(41)18-10-40(16(18)3)14-35-24-19-9-39(12-32)8-7-20(19)36-25(38-24)22-23(17-5-6-17)33-13-34-27(22)42-4/h10-11,13,15,17H,5-9,14H2,1-4H3,(H,35,36,38)/q+1.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile has a molecular weight of 579.61 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[2-methyl-3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]azet-1-ium-1-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 177140852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).