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

C25H31N9O — CID 138502920

IUPAC4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCCC(C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NC(C)c3cnc4ccccc4c3)c21
InChIInChI=1S/C25H31N9O/c1-4-16(2)34-22-21(15-28-34)30-25(33-11-9-32(10-12-33)24(26)35)31-23(22)29-17(3)19-13-18-7-5-6-8-20(18)27-14-19/h5-8,13-17H,4,9-12H2,1-3H3,(H2,26,35)(H,29,30,31)
InChIKeyNWDODFWBGVHZLT-UHFFFAOYSA-N
MW473.59 g/mol
LogP3.72
Rot. Bonds6

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

4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide (PubChem CID 138502920) has the molecular formula C25H31N9O and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
PubChem CID138502920
Molecular FormulaC25H31N9O
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC Name4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCCC(C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NC(C)c3cnc4ccccc4c3)c21
InChIInChI=1S/C25H31N9O/c1-4-16(2)34-22-21(15-28-34)30-25(33-11-9-32(10-12-33)24(26)35)31-23(22)29-17(3)19-13-18-7-5-6-8-20(18)27-14-19/h5-8,13-17H,4,9-12H2,1-3H3,(H2,26,35)(H,29,30,31)
InChIKeyNWDODFWBGVHZLT-UHFFFAOYSA-N
XLogP3.72
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide (CID 138502920) is 4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide is CCC(C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NC(C)c3cnc4ccccc4c3)c21.
What is the InChIKey of 4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The InChIKey is NWDODFWBGVHZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O/c1-4-16(2)34-22-21(15-28-34)30-25(33-11-9-32(10-12-33)24(26)35)31-23(22)29-17(3)19-13-18-7-5-6-8-20(18)27-14-19/h5-8,13-17H,4,9-12H2,1-3H3,(H2,26,35)(H,29,30,31).
What are the key properties of 4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide has a molecular weight of 473.59 g/mol, XLogP of 3.72, 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-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 138502920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).