(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C18H20ClN7O — CID 52947582

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C18H20ClN7O/c19-13-3-1-12(2-4-13)9-15(20)18(27)26-7-5-25(6-8-26)17-14-10-23-24-16(14)21-11-22-17/h1-4,10-11,15H,5-9,20H2,(H,21,22,23,24)/t15-/m1/s1
InChIKeyAQXDTXWXEJUGAT-OAHLLOKOSA-N
MW385.86 g/mol
LogP1.22
Rot. Bonds4

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 52947582) has the molecular formula C18H20ClN7O and a molecular weight of 385.86 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID52947582
Molecular FormulaC18H20ClN7O
Molecular Weight385.86 g/mol
Exact Mass385.14
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C18H20ClN7O/c19-13-3-1-12(2-4-13)9-15(20)18(27)26-7-5-25(6-8-26)17-14-10-23-24-16(14)21-11-22-17/h1-4,10-11,15H,5-9,20H2,(H,21,22,23,24)/t15-/m1/s1
InChIKeyAQXDTXWXEJUGAT-OAHLLOKOSA-N
XLogP1.22
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 52947582) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ncc23)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is AQXDTXWXEJUGAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20ClN7O/c19-13-3-1-12(2-4-13)9-15(20)18(27)26-7-5-25(6-8-26)17-14-10-23-24-16(14)21-11-22-17/h1-4,10-11,15H,5-9,20H2,(H,21,22,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 385.86 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52947582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).