(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide

C26H36N12O4S — CID 59436417

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CCN(CCS(C)(=O)=O)CC3)n2)C1
InChIInChI=1S/C26H36N12O4S/c1-42-18-13-20(23(39)29-22-15-27-5-6-28-22)38(16-18)26-32-24(30-21-14-19(34-35-21)17-3-4-17)31-25(33-26)37-9-7-36(8-10-37)11-12-43(2,40)41/h5-6,14-15,17-18,20H,3-4,7-13,16H2,1-2H3,(H,28,29,39)(H2,30,31,32,33,34,35)/t18-,20-/m0/s1
InChIKeyQUTWUWRLLNCUIM-ICSRJNTNSA-N
MW612.72 g/mol
LogP0.40
Rot. Bonds11

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

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 59436417) has the molecular formula C26H36N12O4S and a molecular weight of 612.72 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID59436417
Molecular FormulaC26H36N12O4S
Molecular Weight612.72 g/mol
Exact Mass612.27
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CCN(CCS(C)(=O)=O)CC3)n2)C1
InChIInChI=1S/C26H36N12O4S/c1-42-18-13-20(23(39)29-22-15-27-5-6-28-22)38(16-18)26-32-24(30-21-14-19(34-35-21)17-3-4-17)31-25(33-26)37-9-7-36(8-10-37)11-12-43(2,40)41/h5-6,14-15,17-18,20H,3-4,7-13,16H2,1-2H3,(H,28,29,39)(H2,30,31,32,33,34,35)/t18-,20-/m0/s1
InChIKeyQUTWUWRLLNCUIM-ICSRJNTNSA-N
XLogP0.40
TPSA187.35 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 59436417) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CCN(CCS(C)(=O)=O)CC3)n2)C1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is QUTWUWRLLNCUIM-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H36N12O4S/c1-42-18-13-20(23(39)29-22-15-27-5-6-28-22)38(16-18)26-32-24(30-21-14-19(34-35-21)17-3-4-17)31-25(33-26)37-9-7-36(8-10-37)11-12-43(2,40)41/h5-6,14-15,17-18,20H,3-4,7-13,16H2,1-2H3,(H,28,29,39)(H2,30,31,32,33,34,35)/t18-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 612.72 g/mol, XLogP of 0.40, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59436417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).