[(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone

C21H27N9O — CID 71137948

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone
SMILESN[C@@H]1CCN(C(=O)C2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIInChI=1S/C21H27N9O/c22-14-7-10-28(12-14)20(31)17-4-1-8-29(17)21-24-19(16-3-2-9-30(16)27-21)23-18-11-15(25-26-18)13-5-6-13/h2-3,9,11,13-14,17H,1,4-8,10,12,22H2,(H2,23,24,25,26,27)/t14-,17?/m1/s1
InChIKeyZDEDNHVVKPDGLS-XPCCGILXSA-N
MW421.51 g/mol
LogP1.60
Rot. Bonds5

About [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone (PubChem CID 71137948) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone
PubChem CID71137948
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone
SMILESN[C@@H]1CCN(C(=O)C2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIInChI=1S/C21H27N9O/c22-14-7-10-28(12-14)20(31)17-4-1-8-29(17)21-24-19(16-3-2-9-30(16)27-21)23-18-11-15(25-26-18)13-5-6-13/h2-3,9,11,13-14,17H,1,4-8,10,12,22H2,(H2,23,24,25,26,27)/t14-,17?/m1/s1
InChIKeyZDEDNHVVKPDGLS-XPCCGILXSA-N
XLogP1.60
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone (CID 71137948) is [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone is N[C@@H]1CCN(C(=O)C2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone?
The InChIKey is ZDEDNHVVKPDGLS-XPCCGILXSA-N. The full InChI is InChI=1S/C21H27N9O/c22-14-7-10-28(12-14)20(31)17-4-1-8-29(17)21-24-19(16-3-2-9-30(16)27-21)23-18-11-15(25-26-18)13-5-6-13/h2-3,9,11,13-14,17H,1,4-8,10,12,22H2,(H2,23,24,25,26,27)/t14-,17?/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone has a molecular weight of 421.51 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 71137948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).