1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide

C30H38N10O2S — CID 67297784

IUPAC1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)NCCN5CCCCC5)C4)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C30H38N10O2S/c1-21-18-25(37-36-21)33-29-35-30(34-26-6-5-15-40(26)29)43-24-9-7-23(8-10-24)32-27(41)20-39-16-11-22(19-39)28(42)31-12-17-38-13-3-2-4-14-38/h5-10,15,18,22H,2-4,11-14,16-17,19-20H2,1H3,(H,31,42)(H,32,41)(H2,33,34,35,36,37)
InChIKeyJFPCIVJUOIZHBT-UHFFFAOYSA-N
MW602.77 g/mol
LogP3.52
Rot. Bonds11

About 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide

1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 67297784) has the molecular formula C30H38N10O2S and a molecular weight of 602.77 g/mol. Its IUPAC name is 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide
PubChem CID67297784
Molecular FormulaC30H38N10O2S
Molecular Weight602.77 g/mol
Exact Mass602.29
IUPAC Name1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)NCCN5CCCCC5)C4)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C30H38N10O2S/c1-21-18-25(37-36-21)33-29-35-30(34-26-6-5-15-40(26)29)43-24-9-7-23(8-10-24)32-27(41)20-39-16-11-22(19-39)28(42)31-12-17-38-13-3-2-4-14-38/h5-10,15,18,22H,2-4,11-14,16-17,19-20H2,1H3,(H,31,42)(H,32,41)(H2,33,34,35,36,37)
InChIKeyJFPCIVJUOIZHBT-UHFFFAOYSA-N
XLogP3.52
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.77
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide
CID 67294019
2-[3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide
CID 67295699
2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 67376079
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 57384258
2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 67294162
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769
2-[(3R)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 53340563
1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67293923
tert-butyl N-[(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate
CID 53339082
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide
CID 56678647
N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 122625482
N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625390

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide (CID 67297784) is 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)NCCN5CCCCC5)C4)cc3)nc3cccn23)n[nH]1.
What is the InChIKey of 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is JFPCIVJUOIZHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N10O2S/c1-21-18-25(37-36-21)33-29-35-30(34-26-6-5-15-40(26)29)43-24-9-7-23(8-10-24)32-27(41)20-39-16-11-22(19-39)28(42)31-12-17-38-13-3-2-4-14-38/h5-10,15,18,22H,2-4,11-14,16-17,19-20H2,1H3,(H,31,42)(H,32,41)(H2,33,34,35,36,37).
What are the key properties of 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide?
1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 602.77 g/mol, XLogP of 3.52, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 67297784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).