N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride

C40H45Br2ClN8O5 — CID 159787207

IUPACN-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride
SMILESBrc1cnc(C[C@@H]2CCNC2)nc1.C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Cc3ncc(Br)cn3)C2)cc1.C=CC(=O)N(C)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C20H21BrN4O2.C11H11NO3.C9H12BrN3.ClH/c1-3-19(26)24(2)17-6-4-15(5-7-17)20(27)25-9-8-14(13-25)10-18-22-11-16(21)12-23-18;1-3-10(13)12(2)9-6-4-8(5-7-9)11(14)15;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;/h3-7,11-12,14H,1,8-10,13H2,2H3;3-7H,1H2,2H3,(H,14,15);5-7,11H,1-4H2;1H/t14-;;7-;/m0.0./s1
InChIKeyLIHSSOPESPDESN-GLPIFESSSA-N
MW913.11 g/mol
LogP6.44
Rot. Bonds10

About N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride

N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride (PubChem CID 159787207) has the molecular formula C40H45Br2ClN8O5 and a molecular weight of 913.11 g/mol. Its IUPAC name is N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride
PubChem CID159787207
Molecular FormulaC40H45Br2ClN8O5
Molecular Weight913.11 g/mol
Exact Mass910.16
IUPAC NameN-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride
SMILESBrc1cnc(C[C@@H]2CCNC2)nc1.C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Cc3ncc(Br)cn3)C2)cc1.C=CC(=O)N(C)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C20H21BrN4O2.C11H11NO3.C9H12BrN3.ClH/c1-3-19(26)24(2)17-6-4-15(5-7-17)20(27)25-9-8-14(13-25)10-18-22-11-16(21)12-23-18;1-3-10(13)12(2)9-6-4-8(5-7-9)11(14)15;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;/h3-7,11-12,14H,1,8-10,13H2,2H3;3-7H,1H2,2H3,(H,14,15);5-7,11H,1-4H2;1H/t14-;;7-;/m0.0./s1
InChIKeyLIHSSOPESPDESN-GLPIFESSSA-N
XLogP6.44
TPSA161.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.11
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride?
The IUPAC name of N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride (CID 159787207) is N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride?
The canonical SMILES for N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride is Brc1cnc(C[C@@H]2CCNC2)nc1.C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Cc3ncc(Br)cn3)C2)cc1.C=CC(=O)N(C)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride?
The InChIKey is LIHSSOPESPDESN-GLPIFESSSA-N. The full InChI is InChI=1S/C20H21BrN4O2.C11H11NO3.C9H12BrN3.ClH/c1-3-19(26)24(2)17-6-4-15(5-7-17)20(27)25-9-8-14(13-25)10-18-22-11-16(21)12-23-18;1-3-10(13)12(2)9-6-4-8(5-7-9)11(14)15;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;/h3-7,11-12,14H,1,8-10,13H2,2H3;3-7H,1H2,2H3,(H,14,15);5-7,11H,1-4H2;1H/t14-;;7-;/m0.0./s1.
What are the key properties of N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride?
N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride has a molecular weight of 913.11 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-[(5-bromopyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 159787207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).