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

C25H31N9O2 — CID 134393391

IUPAC4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCC[C@H](C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NC(CO)c3cnc4ccccc4c3)c21
InChIInChI=1S/C25H31N9O2/c1-3-16(2)34-22-20(14-28-34)30-25(33-10-8-32(9-11-33)24(26)36)31-23(22)29-21(15-35)18-12-17-6-4-5-7-19(17)27-13-18/h4-7,12-14,16,21,35H,3,8-11,15H2,1-2H3,(H2,26,36)(H,29,30,31)/t16-,21?/m0/s1
InChIKeyLRRLLWIEZPFFON-BJQOMGFOSA-N
MW489.58 g/mol
LogP2.69
Rot. Bonds7

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

4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide (PubChem CID 134393391) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
PubChem CID134393391
Molecular FormulaC25H31N9O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCC[C@H](C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NC(CO)c3cnc4ccccc4c3)c21
InChIInChI=1S/C25H31N9O2/c1-3-16(2)34-22-20(14-28-34)30-25(33-10-8-32(9-11-33)24(26)36)31-23(22)29-21(15-35)18-12-17-6-4-5-7-19(17)27-13-18/h4-7,12-14,16,21,35H,3,8-11,15H2,1-2H3,(H2,26,36)(H,29,30,31)/t16-,21?/m0/s1
InChIKeyLRRLLWIEZPFFON-BJQOMGFOSA-N
XLogP2.69
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The IUPAC name of 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) is 4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide is CC[C@H](C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NC(CO)c3cnc4ccccc4c3)c21.
What is the InChIKey of 4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The InChIKey is LRRLLWIEZPFFON-BJQOMGFOSA-N. The full InChI is InChI=1S/C25H31N9O2/c1-3-16(2)34-22-20(14-28-34)30-25(33-10-8-32(9-11-33)24(26)36)31-23(22)29-21(15-35)18-12-17-6-4-5-7-19(17)27-13-18/h4-7,12-14,16,21,35H,3,8-11,15H2,1-2H3,(H2,26,36)(H,29,30,31)/t16-,21?/m0/s1.
What are the key properties of 4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 134393391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).