1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one

C20H19F2N9O — CID 66765472

IUPAC1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one
SMILESCn1cc(Nc2ncc3cnn(Cc4cc(N5CCNCC5=O)cc(F)c4F)c3n2)cn1
InChIInChI=1S/C20H19F2N9O/c1-29-11-14(8-25-29)27-20-24-6-13-7-26-31(19(13)28-20)10-12-4-15(5-16(21)18(12)22)30-3-2-23-9-17(30)32/h4-8,11,23H,2-3,9-10H2,1H3,(H,24,27,28)
InChIKeyJQUASVYSBGGPMN-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.57
Rot. Bonds5

About 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one

1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one (PubChem CID 66765472) has the molecular formula C20H19F2N9O and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one
PubChem CID66765472
Molecular FormulaC20H19F2N9O
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one
SMILESCn1cc(Nc2ncc3cnn(Cc4cc(N5CCNCC5=O)cc(F)c4F)c3n2)cn1
InChIInChI=1S/C20H19F2N9O/c1-29-11-14(8-25-29)27-20-24-6-13-7-26-31(19(13)28-20)10-12-4-15(5-16(21)18(12)22)30-3-2-23-9-17(30)32/h4-8,11,23H,2-3,9-10H2,1H3,(H,24,27,28)
InChIKeyJQUASVYSBGGPMN-UHFFFAOYSA-N
XLogP1.57
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one with MolForge

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Related Compounds

2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane
CID 161016463
1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 66765269
2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932824
2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 88958422
1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67113576
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913738
2-[4-[[1-[(2-fluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932467
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913622
4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one
CID 56932469
2-[4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 52914629
4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazole-1-carboxamide
CID 52913284

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one?
The IUPAC name of 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one (CID 66765472) is 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one.
What is the SMILES notation for 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one?
The canonical SMILES for 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one is Cn1cc(Nc2ncc3cnn(Cc4cc(N5CCNCC5=O)cc(F)c4F)c3n2)cn1.
What is the InChIKey of 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one?
The InChIKey is JQUASVYSBGGPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N9O/c1-29-11-14(8-25-29)27-20-24-6-13-7-26-31(19(13)28-20)10-12-4-15(5-16(21)18(12)22)30-3-2-23-9-17(30)32/h4-8,11,23H,2-3,9-10H2,1H3,(H,24,27,28).
What are the key properties of 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one?
1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one has a molecular weight of 439.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one is sourced from PubChem (CID 66765472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).