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

C27H25BrN6O2 — CID 160657248

IUPACN-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C27H25BrN6O2/c1-2-25(35)32-18-9-10-23(29-13-18)27(36)34-11-5-6-17(16-34)12-24-31-15-21(28)26(33-24)20-14-30-22-8-4-3-7-19(20)22/h2-4,7-10,13-15,17,30H,1,5-6,11-12,16H2,(H,32,35)/t17-/m0/s1
InChIKeyOPASQEAFSQXKFX-KRWDZBQOSA-N
MW545.44 g/mol
LogP5.00
Rot. Bonds6

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

N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (PubChem CID 160657248) has the molecular formula C27H25BrN6O2 and a molecular weight of 545.44 g/mol. Its IUPAC name is N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
PubChem CID160657248
Molecular FormulaC27H25BrN6O2
Molecular Weight545.44 g/mol
Exact Mass544.12
IUPAC NameN-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C27H25BrN6O2/c1-2-25(35)32-18-9-10-23(29-13-18)27(36)34-11-5-6-17(16-34)12-24-31-15-21(28)26(33-24)20-14-30-22-8-4-3-7-19(20)22/h2-4,7-10,13-15,17,30H,1,5-6,11-12,16H2,(H,32,35)/t17-/m0/s1
InChIKeyOPASQEAFSQXKFX-KRWDZBQOSA-N
XLogP5.00
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[6-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 167153923
N-[4-[(3S)-3-[(7-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 158352052
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[4-[3-[[8-(1H-indol-3-yl)-3-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 175313691
1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 158181620
(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 157113207
N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 163210199
N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 163210230
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129306582
(5-amino-2-pyridinyl)-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134543406
N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 169426722
N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 160604116

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (CID 160657248) is N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The InChIKey is OPASQEAFSQXKFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25BrN6O2/c1-2-25(35)32-18-9-10-23(29-13-18)27(36)34-11-5-6-17(16-34)12-24-31-15-21(28)26(33-24)20-14-30-22-8-4-3-7-19(20)22/h2-4,7-10,13-15,17,30H,1,5-6,11-12,16H2,(H,32,35)/t17-/m0/s1.
What are the key properties of N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 545.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 160657248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).