2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone

C21H23ClFN9O — CID 70908369

IUPAC2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(c2ccc(Cl)cc2F)CCN1C(=O)Cn1nc(C2=NCCN2)c2c(N)ncnc21
InChIInChI=1S/C21H23ClFN9O/c1-12-9-30(15-3-2-13(22)8-14(15)23)6-7-31(12)16(33)10-32-21-17(19(24)27-11-28-21)18(29-32)20-25-4-5-26-20/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,25,26)(H2,24,27,28)/t12-/m0/s1
InChIKeyRYSOUJNVYZOPRC-LBPRGKRZSA-N
MW471.93 g/mol
LogP1.29
Rot. Bonds4

About 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone

2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 70908369) has the molecular formula C21H23ClFN9O and a molecular weight of 471.93 g/mol. Its IUPAC name is 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone
PubChem CID70908369
Molecular FormulaC21H23ClFN9O
Molecular Weight471.93 g/mol
Exact Mass471.17
IUPAC Name2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(c2ccc(Cl)cc2F)CCN1C(=O)Cn1nc(C2=NCCN2)c2c(N)ncnc21
InChIInChI=1S/C21H23ClFN9O/c1-12-9-30(15-3-2-13(22)8-14(15)23)6-7-31(12)16(33)10-32-21-17(19(24)27-11-28-21)18(29-32)20-25-4-5-26-20/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,25,26)(H2,24,27,28)/t12-/m0/s1
InChIKeyRYSOUJNVYZOPRC-LBPRGKRZSA-N
XLogP1.29
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 40504628
7-[(3-Chlorophenyl)methyl]-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116708
(2R)-1-[(3aS,7aR)-6-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylethanone
CID 168274958
N-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 866540
ethyl 4-{[1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-piperidinecarboxylate
CID 1314791
N-(4-chlorophenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 26745607
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-chloro-2-fluorophenylamino)acetamide
CID 51001171
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-chloro-5-fluorophenylamino)acetamide
CID 51001172
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(5-chloro-2-fluorophenylamino)acetamide
CID 51001249
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67066715
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67066723
3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 67986446

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone (CID 70908369) is 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone is C[C@H]1CN(c2ccc(Cl)cc2F)CCN1C(=O)Cn1nc(C2=NCCN2)c2c(N)ncnc21.
What is the InChIKey of 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is RYSOUJNVYZOPRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23ClFN9O/c1-12-9-30(15-3-2-13(22)8-14(15)23)6-7-31(12)16(33)10-32-21-17(19(24)27-11-28-21)18(29-32)20-25-4-5-26-20/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,25,26)(H2,24,27,28)/t12-/m0/s1.
What are the key properties of 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone?
2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 471.93 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 70908369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).