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

C19H21ClN6O — CID 52944982

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc[nH]c23)CC1
InChIInChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-15(21)19(27)26-9-7-25(8-10-26)18-17-16(5-6-22-17)23-12-24-18/h1-6,12,15,22H,7-11,21H2/t15-/m1/s1
InChIKeyAXZWPTHKGPEBOZ-OAHLLOKOSA-N
MW384.87 g/mol
LogP1.83
Rot. Bonds4

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

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 52944982) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID52944982
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc[nH]c23)CC1
InChIInChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-15(21)19(27)26-9-7-25(8-10-26)18-17-16(5-6-22-17)23-12-24-18/h1-6,12,15,22H,7-11,21H2/t15-/m1/s1
InChIKeyAXZWPTHKGPEBOZ-OAHLLOKOSA-N
XLogP1.83
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52943963
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 52944431
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
2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67538912
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
(2R)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52947428
(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
4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
CID 143055909
4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline
CID 52944380
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 52944982) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc[nH]c23)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is AXZWPTHKGPEBOZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-15(21)19(27)26-9-7-25(8-10-26)18-17-16(5-6-22-17)23-12-24-18/h1-6,12,15,22H,7-11,21H2/t15-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 384.87 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52944982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).