2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

C27H28ClN5O — CID 68762559

IUPAC2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1c[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(N)Cc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C27H28ClN5O/c1-18-16-30-26-24(18)25(22(17-31-26)20-5-3-2-4-6-20)32-11-13-33(14-12-32)27(34)23(29)15-19-7-9-21(28)10-8-19/h2-10,16-17,23H,11-15,29H2,1H3,(H,30,31)
InChIKeyXPWVBBPFRUCEQG-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.41
Rot. Bonds5

About 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 68762559) has the molecular formula C27H28ClN5O and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID68762559
Molecular FormulaC27H28ClN5O
Molecular Weight474.01 g/mol
Exact Mass473.20
IUPAC Name2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1c[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(N)Cc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C27H28ClN5O/c1-18-16-30-26-24(18)25(22(17-31-26)20-5-3-2-4-6-20)32-11-13-33(14-12-32)27(34)23(29)15-19-7-9-21(28)10-8-19/h2-10,16-17,23H,11-15,29H2,1H3,(H,30,31)
InChIKeyXPWVBBPFRUCEQG-UHFFFAOYSA-N
XLogP4.41
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 59627018
[4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid
CID 68763171
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-(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-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 52944431
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
(2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
CID 135260851
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68761911
2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
CID 135260769
2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68764132
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67540412

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (CID 68762559) is 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is Cc1c[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(N)Cc4ccc(Cl)cc4)CC3)c12.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is XPWVBBPFRUCEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O/c1-18-16-30-26-24(18)25(22(17-31-26)20-5-3-2-4-6-20)32-11-13-33(14-12-32)27(34)23(29)15-19-7-9-21(28)10-8-19/h2-10,16-17,23H,11-15,29H2,1H3,(H,30,31).
What are the key properties of 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 474.01 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 68762559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).