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

C38H43Br2ClN10O5 — CID 160710722

IUPACN-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride
SMILESBrc1cnc(N[C@@H]2CCNC2)nc1.C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc(Br)cn3)C2)cc1.C=CC(=O)N(C)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C19H20BrN5O2.C11H11NO3.C8H11BrN4.ClH/c1-3-17(26)24(2)16-6-4-13(5-7-16)18(27)25-9-8-15(12-25)23-19-21-10-14(20)11-22-19;1-3-10(13)12(2)9-6-4-8(5-7-9)11(14)15;9-6-3-11-8(12-4-6)13-7-1-2-10-5-7;/h3-7,10-11,15H,1,8-9,12H2,2H3,(H,21,22,23);3-7H,1H2,2H3,(H,14,15);3-4,7,10H,1-2,5H2,(H,11,12,13);1H/t15-;;7-;/m1.1./s1
InChIKeyBCMIZMSJAKDCRJ-VOEYOUDSSA-N
MW915.09 g/mol
LogP5.68
Rot. Bonds10

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

N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride (PubChem CID 160710722) has the molecular formula C38H43Br2ClN10O5 and a molecular weight of 915.09 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride
PubChem CID160710722
Molecular FormulaC38H43Br2ClN10O5
Molecular Weight915.09 g/mol
Exact Mass912.15
IUPAC NameN-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride
SMILESBrc1cnc(N[C@@H]2CCNC2)nc1.C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc(Br)cn3)C2)cc1.C=CC(=O)N(C)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C19H20BrN5O2.C11H11NO3.C8H11BrN4.ClH/c1-3-17(26)24(2)16-6-4-13(5-7-16)18(27)25-9-8-15(12-25)23-19-21-10-14(20)11-22-19;1-3-10(13)12(2)9-6-4-8(5-7-9)11(14)15;9-6-3-11-8(12-4-6)13-7-1-2-10-5-7;/h3-7,10-11,15H,1,8-9,12H2,2H3,(H,21,22,23);3-7H,1H2,2H3,(H,14,15);3-4,7,10H,1-2,5H2,(H,11,12,13);1H/t15-;;7-;/m1.1./s1
InChIKeyBCMIZMSJAKDCRJ-VOEYOUDSSA-N
XLogP5.68
TPSA185.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.09
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride?
The IUPAC name of N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride (CID 160710722) is N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride?
The canonical SMILES for N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride is Brc1cnc(N[C@@H]2CCNC2)nc1.C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc(Br)cn3)C2)cc1.C=CC(=O)N(C)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride?
The InChIKey is BCMIZMSJAKDCRJ-VOEYOUDSSA-N. The full InChI is InChI=1S/C19H20BrN5O2.C11H11NO3.C8H11BrN4.ClH/c1-3-17(26)24(2)16-6-4-13(5-7-16)18(27)25-9-8-15(12-25)23-19-21-10-14(20)11-22-19;1-3-10(13)12(2)9-6-4-8(5-7-9)11(14)15;9-6-3-11-8(12-4-6)13-7-1-2-10-5-7;/h3-7,10-11,15H,1,8-9,12H2,2H3,(H,21,22,23);3-7H,1H2,2H3,(H,14,15);3-4,7,10H,1-2,5H2,(H,11,12,13);1H/t15-;;7-;/m1.1./s1.
What are the key properties of N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride?
N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride has a molecular weight of 915.09 g/mol, XLogP of 5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-bromo-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-[methyl(prop-2-enoyl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 160710722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).