N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde

C22H27N9OS — CID 123341732

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde
SMILESCC1(C)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.O=CCc1nncs1
InChIInChI=1S/C18H23N7.C4H4N2OS/c1-18(2)8-4-9-24(18)17-20-16(14-5-3-10-25(14)23-17)19-15-11-13(21-22-15)12-6-7-12;7-2-1-4-6-5-3-8-4/h3,5,10-12H,4,6-9H2,1-2H3,(H2,19,20,21,22,23);2-3H,1H2
InChIKeyVEAGVKIQMXDBIE-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.73
Rot. Bonds6

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde (PubChem CID 123341732) has the molecular formula C22H27N9OS and a molecular weight of 465.59 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde
PubChem CID123341732
Molecular FormulaC22H27N9OS
Molecular Weight465.59 g/mol
Exact Mass465.21
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde
SMILESCC1(C)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.O=CCc1nncs1
InChIInChI=1S/C18H23N7.C4H4N2OS/c1-18(2)8-4-9-24(18)17-20-16(14-5-3-10-25(14)23-17)19-15-11-13(21-22-15)12-6-7-12;7-2-1-4-6-5-3-8-4/h3,5,10-12H,4,6-9H2,1-2H3,(H2,19,20,21,22,23);2-3H,1H2
InChIKeyVEAGVKIQMXDBIE-UHFFFAOYSA-N
XLogP3.73
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 24785537
2-(5-chloro-1,3-thiazol-2-yl)-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]ethanone
CID 58277740
1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 58277682
1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-piperidin-3-ylethanone
CID 58277678
1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(2,6-dichloro-3-pyridinyl)ethanone
CID 58277607
2-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]ethanone
CID 58277598
1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 161379547
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58095931
1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-(2-ethylpyrazol-3-yl)ethanone
CID 147430472
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2-methylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 78030389
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide
CID 24785538
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one
CID 89150058

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde (CID 123341732) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde is CC1(C)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.O=CCc1nncs1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde?
The InChIKey is VEAGVKIQMXDBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7.C4H4N2OS/c1-18(2)8-4-9-24(18)17-20-16(14-5-3-10-25(14)23-17)19-15-11-13(21-22-15)12-6-7-12;7-2-1-4-6-5-3-8-4/h3,5,10-12H,4,6-9H2,1-2H3,(H2,19,20,21,22,23);2-3H,1H2.
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde has a molecular weight of 465.59 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde is sourced from PubChem (CID 123341732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).