4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide

C25H29F2N9O — CID 134393372

IUPAC4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCC[C@H](C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NC(C)c3cnc4cc(F)c(F)cc4c3)c21
InChIInChI=1S/C25H29F2N9O/c1-4-14(2)36-22-21(13-30-36)32-25(35-7-5-34(6-8-35)24(28)37)33-23(22)31-15(3)17-9-16-10-18(26)19(27)11-20(16)29-12-17/h9-15H,4-8H2,1-3H3,(H2,28,37)(H,31,32,33)/t14-,15?/m0/s1
InChIKeyDKNPVZASKKCLAX-MLCCFXAWSA-N
MW509.57 g/mol
LogP4.00
Rot. Bonds6

About 4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide

4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide (PubChem CID 134393372) has the molecular formula C25H29F2N9O and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
PubChem CID134393372
Molecular FormulaC25H29F2N9O
Molecular Weight509.57 g/mol
Exact Mass509.25
IUPAC Name4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCC[C@H](C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NC(C)c3cnc4cc(F)c(F)cc4c3)c21
InChIInChI=1S/C25H29F2N9O/c1-4-14(2)36-22-21(13-30-36)32-25(35-7-5-34(6-8-35)24(28)37)33-23(22)31-15(3)17-9-16-10-18(26)19(27)11-20(16)29-12-17/h9-15H,4-8H2,1-3H3,(H2,28,37)(H,31,32,33)/t14-,15?/m0/s1
InChIKeyDKNPVZASKKCLAX-MLCCFXAWSA-N
XLogP4.00
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The IUPAC name of 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) is 4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide is CC[C@H](C)n1ncc2nc(N3CCN(C(N)=O)CC3)nc(NC(C)c3cnc4cc(F)c(F)cc4c3)c21.
What is the InChIKey of 4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
The InChIKey is DKNPVZASKKCLAX-MLCCFXAWSA-N. The full InChI is InChI=1S/C25H29F2N9O/c1-4-14(2)36-22-21(13-30-36)32-25(35-7-5-34(6-8-35)24(28)37)33-23(22)31-15(3)17-9-16-10-18(26)19(27)11-20(16)29-12-17/h9-15H,4-8H2,1-3H3,(H2,28,37)(H,31,32,33)/t14-,15?/m0/s1.
What are the key properties of 4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide?
4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 134393372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).