6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide

C28H24N8O2 — CID 165415129

IUPAC6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCNC(=O)c1cc2[nH]c(-c3ccccc3)nc2cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C28H24N8O2/c1-29-27(37)19-11-23-24(35-26(34-23)17-5-3-2-4-6-17)12-22(19)36-28(38)25-21(32-18-13-30-15-31-14-18)10-9-20(33-25)16-7-8-16/h2-6,9-16,32H,7-8H2,1H3,(H,29,37)(H,34,35)(H,36,38)
InChIKeyVYGBOFYSBHDHBV-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.65
Rot. Bonds7

About 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide

6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide (PubChem CID 165415129) has the molecular formula C28H24N8O2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide
PubChem CID165415129
Molecular FormulaC28H24N8O2
Molecular Weight504.55 g/mol
Exact Mass504.20
IUPAC Name6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCNC(=O)c1cc2[nH]c(-c3ccccc3)nc2cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C28H24N8O2/c1-29-27(37)19-11-23-24(35-26(34-23)17-5-3-2-4-6-17)12-22(19)36-28(38)25-21(32-18-13-30-15-31-14-18)10-9-20(33-25)16-7-8-16/h2-6,9-16,32H,7-8H2,1H3,(H,29,37)(H,34,35)(H,36,38)
InChIKeyVYGBOFYSBHDHBV-UHFFFAOYSA-N
XLogP4.65
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide (CID 165415129) is 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide is CNC(=O)c1cc2[nH]c(-c3ccccc3)nc2cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1.
What is the InChIKey of 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide?
The InChIKey is VYGBOFYSBHDHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O2/c1-29-27(37)19-11-23-24(35-26(34-23)17-5-3-2-4-6-17)12-22(19)36-28(38)25-21(32-18-13-30-15-31-14-18)10-9-20(33-25)16-7-8-16/h2-6,9-16,32H,7-8H2,1H3,(H,29,37)(H,34,35)(H,36,38).
What are the key properties of 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide?
6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 165415129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).