4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide

C24H29N9O — CID 134393368

IUPAC4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCCC(C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NCc3cnc4ccccc4c3)c21
InChIInChI=1S/C24H29N9O/c1-3-16(2)33-21-20(15-28-33)29-24(32-10-8-31(9-11-32)23(25)34)30-22(21)27-14-17-12-18-6-4-5-7-19(18)26-13-17/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H2,25,34)(H,27,29,30)
InChIKeyOORXYIIJVWSUNA-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.16
Rot. Bonds6

About 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide

4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide (PubChem CID 134393368) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
PubChem CID134393368
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCCC(C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NCc3cnc4ccccc4c3)c21
InChIInChI=1S/C24H29N9O/c1-3-16(2)33-21-20(15-28-33)29-24(32-10-8-31(9-11-32)23(25)34)30-22(21)27-14-17-12-18-6-4-5-7-19(18)26-13-17/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H2,25,34)(H,27,29,30)
InChIKeyOORXYIIJVWSUNA-UHFFFAOYSA-N
XLogP3.16
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

1-butan-2-yl-5-piperazin-1-yl-N-(quinolin-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 142317262
4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 138502920
4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 134393391
1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393388
2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431898
4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 134393372
4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide
CID 134393411
4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide
CID 137374892
1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393360
1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxamide
CID 134393390
4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 155758937
1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393320

Frequently Asked Questions

What is the IUPAC name of 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide (CID 134393368) is 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide is CCC(C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NCc3cnc4ccccc4c3)c21.
What is the InChIKey of 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The InChIKey is OORXYIIJVWSUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O/c1-3-16(2)33-21-20(15-28-33)29-24(32-10-8-31(9-11-32)23(25)34)30-22(21)27-14-17-12-18-6-4-5-7-19(18)26-13-17/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H2,25,34)(H,27,29,30).
What are the key properties of 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide has a molecular weight of 459.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 134393368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).