2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide

C27H37N9O — CID 91343997

About 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide

2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide (PubChem CID 91343997) has the molecular formula C27H37N9O and a molecular weight of 503.66 g/mol. Its IUPAC name is 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide
• PubChem CID: 91343997
• Molecular Formula: C27H37N9O
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.31
• IUPAC Name: 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide
• SMILES: CCC1=NC(N2CCN(CCN3CCCC3)CC2)N=C(Nc2cc(C(=O)Nc3ccccc3)ccn2)N1
• InChI: InChI=1S/C27H37N9O/c1-2-23-30-26(31-24-20-21(10-11-28-24)25(37)29-22-8-4-3-5-9-22)33-27(32-23)36-18-16-35(17-19-36)15-14-34-12-6-7-13-34/h3-5,8-11,20,27H,2,6-7,12-19H2,1H3,(H,29,37)(H2,28,30,31,32,33)
• InChIKey: JVDJGRWFLCLISH-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide?

The IUPAC name of 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide (CID 91343997) is 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide.

What is the SMILES notation for 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide?

The canonical SMILES for 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide is CCC1=NC(N2CCN(CCN3CCCC3)CC2)N=C(Nc2cc(C(=O)Nc3ccccc3)ccn2)N1.

What is the InChIKey of 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide?

The InChIKey is JVDJGRWFLCLISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O/c1-2-23-30-26(31-24-20-21(10-11-28-24)25(37)29-22-8-4-3-5-9-22)33-27(32-23)36-18-16-35(17-19-36)15-14-34-12-6-7-13-34/h3-5,8-11,20,27H,2,6-7,12-19H2,1H3,(H,29,37)(H2,28,30,31,32,33).

What are the key properties of 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide?

2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide has a molecular weight of 503.66 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide is sourced from PubChem (CID 91343997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).