2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C29H24N8O2 — CID 168929567

About 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 168929567) has the molecular formula C29H24N8O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 168929567
• Molecular Formula: C29H24N8O2
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
• SMILES: Cc1ncc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1nccc(-c2ccnc(NC(=O)C3CC3)c2)n1
• InChI: InChI=1S/C29H24N8O2/c1-17-22(14-21(15-34-17)35-28(39)20-5-9-31-24(12-20)29(16-30)7-8-29)26-33-11-6-23(36-26)19-4-10-32-25(13-19)37-27(38)18-2-3-18/h4-6,9-15,18H,2-3,7-8H2,1H3,(H,35,39)(H,32,37,38)
• InChIKey: GANLWRXJRNUOJG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 146.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 168929567) is 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1nccc(-c2ccnc(NC(=O)C3CC3)c2)n1.

What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

The InChIKey is GANLWRXJRNUOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O2/c1-17-22(14-21(15-34-17)35-28(39)20-5-9-31-24(12-20)29(16-30)7-8-29)26-33-11-6-23(36-26)19-4-10-32-25(13-19)37-27(38)18-2-3-18/h4-6,9-15,18H,2-3,7-8H2,1H3,(H,35,39)(H,32,37,38).

What are the key properties of 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 516.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 168929567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).