(4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide

C25H33FN12O2 — CID 143752072

About (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide

(4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 143752072) has the molecular formula C25H33FN12O2 and a molecular weight of 552.62 g/mol. Its IUPAC name is (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143752072
• Molecular Formula: C25H33FN12O2
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.28
• IUPAC Name: (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
• SMILES: COCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)CC3C(=O)Nc3cnccn3)n2)CC1
• InChI: InChI=1S/C25H33FN12O2/c1-40-11-10-36-6-8-37(9-7-36)24-31-23(30-20-13-18(34-35-20)16-2-3-16)32-25(33-24)38-15-17(26)12-19(38)22(39)29-21-14-27-4-5-28-21/h4-5,13-14,16-17,19H,2-3,6-12,15H2,1H3,(H,28,29,39)(H2,30,31,32,33,34,35)/t17-,19?/m1/s1
• InChIKey: OIMZUJZLMKRNIH-DUSLRRAJSA-N
• XLogP: 1.33
• TPSA: 153.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 143752072) is (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is COCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)CC3C(=O)Nc3cnccn3)n2)CC1.

What is the InChIKey of (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?

The InChIKey is OIMZUJZLMKRNIH-DUSLRRAJSA-N. The full InChI is InChI=1S/C25H33FN12O2/c1-40-11-10-36-6-8-37(9-7-36)24-31-23(30-20-13-18(34-35-20)16-2-3-16)32-25(33-24)38-15-17(26)12-19(38)22(39)29-21-14-27-4-5-28-21/h4-5,13-14,16-17,19H,2-3,6-12,15H2,1H3,(H,28,29,39)(H2,30,31,32,33,34,35)/t17-,19?/m1/s1.

What are the key properties of (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?

(4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 552.62 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143752072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).