(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H30BrN7O3 — CID 158704505

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCNc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C30H30BrN7O3/c1-3-9-32-30-33-13-20(14-34-30)18-7-8-23-21(10-18)22(17(2)39)15-37(23)16-28(40)38-24-11-19(24)12-25(38)29(41)36-27-6-4-5-26(31)35-27/h4-8,10,13-15,19,24-25H,3,9,11-12,16H2,1-2H3,(H,32,33,34)(H,35,36,41)/t19-,24-,25+/m1/s1
InChIKeyPCGZCYKOQIEFEJ-WVQWTBLQSA-N
MW616.52 g/mol
LogP4.91
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158704505) has the molecular formula C30H30BrN7O3 and a molecular weight of 616.52 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID158704505
Molecular FormulaC30H30BrN7O3
Molecular Weight616.52 g/mol
Exact Mass615.16
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCNc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C30H30BrN7O3/c1-3-9-32-30-33-13-20(14-34-30)18-7-8-23-21(10-18)22(17(2)39)15-37(23)16-28(40)38-24-11-19(24)12-25(38)29(41)36-27-6-4-5-26(31)35-27/h4-8,10,13-15,19,24-25H,3,9,11-12,16H2,1-2H3,(H,32,33,34)(H,35,36,41)/t19-,24-,25+/m1/s1
InChIKeyPCGZCYKOQIEFEJ-WVQWTBLQSA-N
XLogP4.91
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158704505) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCCNc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is PCGZCYKOQIEFEJ-WVQWTBLQSA-N. The full InChI is InChI=1S/C30H30BrN7O3/c1-3-9-32-30-33-13-20(14-34-30)18-7-8-23-21(10-18)22(17(2)39)15-37(23)16-28(40)38-24-11-19(24)12-25(38)29(41)36-27-6-4-5-26(31)35-27/h4-8,10,13-15,19,24-25H,3,9,11-12,16H2,1-2H3,(H,32,33,34)(H,35,36,41)/t19-,24-,25+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 616.52 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158704505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).