(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C19H20Cl2N6O — CID 52941544

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C19H20Cl2N6O/c20-13-3-1-12(2-4-13)9-15(22)19(28)27-7-5-26(6-8-27)18-16-14(21)10-23-17(16)24-11-25-18/h1-4,10-11,15H,5-9,22H2,(H,23,24,25)/t15-/m1/s1
InChIKeyFWJTWPCUYOVBNF-OAHLLOKOSA-N
MW419.32 g/mol
LogP2.48
Rot. Bonds4

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 52941544) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID52941544
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C19H20Cl2N6O/c20-13-3-1-12(2-4-13)9-15(22)19(28)27-7-5-26(6-8-27)18-16-14(21)10-23-17(16)24-11-25-18/h1-4,10-11,15H,5-9,22H2,(H,23,24,25)/t15-/m1/s1
InChIKeyFWJTWPCUYOVBNF-OAHLLOKOSA-N
XLogP2.48
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 52941544) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is FWJTWPCUYOVBNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c20-13-3-1-12(2-4-13)9-15(22)19(28)27-7-5-26(6-8-27)18-16-14(21)10-23-17(16)24-11-25-18/h1-4,10-11,15H,5-9,22H2,(H,23,24,25)/t15-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 419.32 g/mol, XLogP of 2.48, 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-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52941544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).