N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide

C28H29N9O — CID 68841047

IUPACN-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cc(Nc3nc(N4CCCC4c4ccccn4)nc4cccn34)n[nH]2)cc1
InChIInChI=1S/C28H29N9O/c1-18(2)19-10-12-20(13-11-19)30-26(38)22-17-24(35-34-22)31-27-33-28(32-25-9-6-16-37(25)27)36-15-5-8-23(36)21-7-3-4-14-29-21/h3-4,6-7,9-14,16-18,23H,5,8,15H2,1-2H3,(H,30,38)(H2,31,32,33,34,35)
InChIKeyPSYFQYOUABFTBP-UHFFFAOYSA-N
MW507.60 g/mol
LogP5.31
Rot. Bonds7

About N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide

N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 68841047) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
PubChem CID68841047
Molecular FormulaC28H29N9O
Molecular Weight507.60 g/mol
Exact Mass507.25
IUPAC NameN-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cc(Nc3nc(N4CCCC4c4ccccn4)nc4cccn34)n[nH]2)cc1
InChIInChI=1S/C28H29N9O/c1-18(2)19-10-12-20(13-11-19)30-26(38)22-17-24(35-34-22)31-27-33-28(32-25-9-6-16-37(25)27)36-15-5-8-23(36)21-7-3-4-14-29-21/h3-4,6-7,9-14,16-18,23H,5,8,15H2,1-2H3,(H,30,38)(H2,31,32,33,34,35)
InChIKeyPSYFQYOUABFTBP-UHFFFAOYSA-N
XLogP5.31
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-3-[[2-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 24824686
4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 66971760
(2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid
CID 66971752
N-(3-methoxyphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)furo[3,2-c]pyridin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 71075450
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(4-fluorophenyl)-2-methylpyrrolidine-2-carboxamide
CID 66971719
(2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
CID 66971583
N-(5-methyl-1H-pyrazol-3-yl)-2-(3-phenylpiperidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
CID 68844084
3-[[2-[2-[(5-fluoro-2-pyridinyl)carbamoyl]-2-methylpyrrolidin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 66971775
2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-1-carboxylic acid
CID 68592076
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-[1-(2-methoxyethyl)piperidin-3-yl]pyrrolidine-2-carboxamide
CID 68842675
(2S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
CID 66971479
N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]piperidin-4-yl]acetamide
CID 68842046

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide (CID 68841047) is N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide is CC(C)c1ccc(NC(=O)c2cc(Nc3nc(N4CCCC4c4ccccn4)nc4cccn34)n[nH]2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is PSYFQYOUABFTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O/c1-18(2)19-10-12-20(13-11-19)30-26(38)22-17-24(35-34-22)31-27-33-28(32-25-9-6-16-37(25)27)36-15-5-8-23(36)21-7-3-4-14-29-21/h3-4,6-7,9-14,16-18,23H,5,8,15H2,1-2H3,(H,30,38)(H2,31,32,33,34,35).
What are the key properties of N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide?
N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 68841047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).