2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one

C18H19BrClN7O — CID 67539034

IUPAC2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C18H19BrClN7O/c19-15-14-16(25-24-15)22-10-23-17(14)26-5-7-27(8-6-26)18(28)13(21)9-11-1-3-12(20)4-2-11/h1-4,10,13H,5-9,21H2,(H,22,23,24,25)
InChIKeyJBVYIUDXBXDOGY-UHFFFAOYSA-N
MW464.76 g/mol
LogP1.99
Rot. Bonds4

About 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one

2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 67539034) has the molecular formula C18H19BrClN7O and a molecular weight of 464.76 g/mol. Its IUPAC name is 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
PubChem CID67539034
Molecular FormulaC18H19BrClN7O
Molecular Weight464.76 g/mol
Exact Mass463.05
IUPAC Name2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C18H19BrClN7O/c19-15-14-16(25-24-15)22-10-23-17(14)26-5-7-27(8-6-26)18(28)13(21)9-11-1-3-12(20)4-2-11/h1-4,10,13H,5-9,21H2,(H,22,23,24,25)
InChIKeyJBVYIUDXBXDOGY-UHFFFAOYSA-N
XLogP1.99
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.76
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 67539464
1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone
CID 155666613
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52943963
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52944982
2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 74371428
4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
CID 143055909
[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol
CID 11683579
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67540412
2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 52944431
2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67538912

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The IUPAC name of 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (CID 67539034) is 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The InChIKey is JBVYIUDXBXDOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN7O/c19-15-14-16(25-24-15)22-10-23-17(14)26-5-7-27(8-6-26)18(28)13(21)9-11-1-3-12(20)4-2-11/h1-4,10,13H,5-9,21H2,(H,22,23,24,25).
What are the key properties of 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 464.76 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 67539034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).