N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide

C26H24BrN7O2 — CID 134543944

IUPACN-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C26H24BrN7O2/c1-2-23(35)31-16-9-10-22(28-12-16)25(36)34-11-5-6-17(15-34)32-26-30-14-20(27)24(33-26)19-13-29-21-8-4-3-7-18(19)21/h2-4,7-10,12-14,17,29H,1,5-6,11,15H2,(H,31,35)(H,30,32,33)
InChIKeyQXZBQXWNJSQIAY-UHFFFAOYSA-N
MW546.43 g/mol
LogP4.62
Rot. Bonds6

About N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide

N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (PubChem CID 134543944) has the molecular formula C26H24BrN7O2 and a molecular weight of 546.43 g/mol. Its IUPAC name is N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
PubChem CID134543944
Molecular FormulaC26H24BrN7O2
Molecular Weight546.43 g/mol
Exact Mass545.12
IUPAC NameN-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C26H24BrN7O2/c1-2-23(35)31-16-9-10-22(28-12-16)25(36)34-11-5-6-17(15-34)32-26-30-14-20(27)24(33-26)19-13-29-21-8-4-3-7-18(19)21/h2-4,7-10,12-14,17,29H,1,5-6,11,15H2,(H,31,35)(H,30,32,33)
InChIKeyQXZBQXWNJSQIAY-UHFFFAOYSA-N
XLogP4.62
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (CID 134543944) is N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The InChIKey is QXZBQXWNJSQIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN7O2/c1-2-23(35)31-16-9-10-22(28-12-16)25(36)34-11-5-6-17(15-34)32-26-30-14-20(27)24(33-26)19-13-29-21-8-4-3-7-18(19)21/h2-4,7-10,12-14,17,29H,1,5-6,11,15H2,(H,31,35)(H,30,32,33).
What are the key properties of N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 546.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 134543944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).