(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide

C26H26BrF3N8O — CID 163281364

IUPAC(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(F)c(NC2=C(c3cc(F)c(Br)c(F)c3)C=NC(Nc3cnn(C)c3)N2)c1
InChIInChI=1S/C26H26BrF3N8O/c1-37(2)8-4-5-23(39)33-16-6-7-19(28)22(11-16)35-25-18(15-9-20(29)24(27)21(30)10-15)13-31-26(36-25)34-17-12-32-38(3)14-17/h4-7,9-14,26,34-36H,8H2,1-3H3,(H,33,39)/b5-4+
InChIKeyOKIBMVYYYKSAHM-SNAWJCMRSA-N
MW603.45 g/mol
LogP4.51
Rot. Bonds9

About (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 163281364) has the molecular formula C26H26BrF3N8O and a molecular weight of 603.45 g/mol. Its IUPAC name is (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
PubChem CID163281364
Molecular FormulaC26H26BrF3N8O
Molecular Weight603.45 g/mol
Exact Mass602.14
IUPAC Name(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(F)c(NC2=C(c3cc(F)c(Br)c(F)c3)C=NC(Nc3cnn(C)c3)N2)c1
InChIInChI=1S/C26H26BrF3N8O/c1-37(2)8-4-5-23(39)33-16-6-7-19(28)22(11-16)35-25-18(15-9-20(29)24(27)21(30)10-15)13-31-26(36-25)34-17-12-32-38(3)14-17/h4-7,9-14,26,34-36H,8H2,1-3H3,(H,33,39)/b5-4+
InChIKeyOKIBMVYYYKSAHM-SNAWJCMRSA-N
XLogP4.51
TPSA98.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.45
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-[1-(4-bromobenzyl)-1H-pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 163281364) is (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(F)c(NC2=C(c3cc(F)c(Br)c(F)c3)C=NC(Nc3cnn(C)c3)N2)c1.
What is the InChIKey of (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is OKIBMVYYYKSAHM-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H26BrF3N8O/c1-37(2)8-4-5-23(39)33-16-6-7-19(28)22(11-16)35-25-18(15-9-20(29)24(27)21(30)10-15)13-31-26(36-25)34-17-12-32-38(3)14-17/h4-7,9-14,26,34-36H,8H2,1-3H3,(H,33,39)/b5-4+.
What are the key properties of (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 603.45 g/mol, XLogP of 4.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 163281364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).