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

C23H29FN12O — CID 59436308

IUPAC(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3cnccn3)n2)CC1
InChIInChI=1S/C23H29FN12O/c1-34-6-8-35(9-7-34)22-29-21(28-18-11-16(32-33-18)14-2-3-14)30-23(31-22)36-13-15(24)10-17(36)20(37)27-19-12-25-4-5-26-19/h4-5,11-12,14-15,17H,2-3,6-10,13H2,1H3,(H,26,27,37)(H2,28,29,30,31,32,33)/t15-,17+/m1/s1
InChIKeyHLRPLSQVHLOTDF-WBVHZDCISA-N
MW508.57 g/mol
LogP1.31
Rot. Bonds7

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

(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 59436308) has the molecular formula C23H29FN12O and a molecular weight of 508.57 g/mol. Its IUPAC name is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID59436308
Molecular FormulaC23H29FN12O
Molecular Weight508.57 g/mol
Exact Mass508.26
IUPAC Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3cnccn3)n2)CC1
InChIInChI=1S/C23H29FN12O/c1-34-6-8-35(9-7-34)22-29-21(28-18-11-16(32-33-18)14-2-3-14)30-23(31-22)36-13-15(24)10-17(36)20(37)27-19-12-25-4-5-26-19/h4-5,11-12,14-15,17H,2-3,6-10,13H2,1H3,(H,26,27,37)(H2,28,29,30,31,32,33)/t15-,17+/m1/s1
InChIKeyHLRPLSQVHLOTDF-WBVHZDCISA-N
XLogP1.31
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 59436308) is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is CN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3cnccn3)n2)CC1.
What is the InChIKey of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is HLRPLSQVHLOTDF-WBVHZDCISA-N. The full InChI is InChI=1S/C23H29FN12O/c1-34-6-8-35(9-7-34)22-29-21(28-18-11-16(32-33-18)14-2-3-14)30-23(31-22)36-13-15(24)10-17(36)20(37)27-19-12-25-4-5-26-19/h4-5,11-12,14-15,17H,2-3,6-10,13H2,1H3,(H,26,27,37)(H2,28,29,30,31,32,33)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59436308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).