2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile

C26H22N8O — CID 164881216

IUPAC2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile
SMILESCOc1ncnc(C2CC2)c1-c1ncc2[nH]cc(Cc3ccc(-c4nc(C#N)cn4C)cc3)c2n1
InChIInChI=1S/C26H22N8O/c1-34-13-19(10-27)32-25(34)17-5-3-15(4-6-17)9-18-11-28-20-12-29-24(33-22(18)20)21-23(16-7-8-16)30-14-31-26(21)35-2/h3-6,11-14,16,28H,7-9H2,1-2H3
InChIKeyLVKMQGFANZYBEH-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile

2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile (PubChem CID 164881216) has the molecular formula C26H22N8O and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile
PubChem CID164881216
Molecular FormulaC26H22N8O
Molecular Weight462.52 g/mol
Exact Mass462.19
IUPAC Name2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile
SMILESCOc1ncnc(C2CC2)c1-c1ncc2[nH]cc(Cc3ccc(-c4nc(C#N)cn4C)cc3)c2n1
InChIInChI=1S/C26H22N8O/c1-34-13-19(10-27)32-25(34)17-5-3-15(4-6-17)9-18-11-28-20-12-29-24(33-22(18)20)21-23(16-7-8-16)30-14-31-26(21)35-2/h3-6,11-14,16,28H,7-9H2,1-2H3
InChIKeyLVKMQGFANZYBEH-UHFFFAOYSA-N
XLogP4.16
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile?
The IUPAC name of 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile (CID 164881216) is 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile?
The canonical SMILES for 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile is COc1ncnc(C2CC2)c1-c1ncc2[nH]cc(Cc3ccc(-c4nc(C#N)cn4C)cc3)c2n1.
What is the InChIKey of 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile?
The InChIKey is LVKMQGFANZYBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O/c1-34-13-19(10-27)32-25(34)17-5-3-15(4-6-17)9-18-11-28-20-12-29-24(33-22(18)20)21-23(16-7-8-16)30-14-31-26(21)35-2/h3-6,11-14,16,28H,7-9H2,1-2H3.
What are the key properties of 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile?
2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile has a molecular weight of 462.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]-1-methylimidazole-4-carbonitrile is sourced from PubChem (CID 164881216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).