4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C30H24ClFN6O4 — CID 144729399

IUPAC4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESN/C(=C\Nc1cccc(Cl)c1F)C(=O)N1CCc2c(-c3cncnc3)cccc2C1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H24ClFN6O4/c31-23-5-2-6-25(26(23)32)36-15-24(33)29(40)38-12-11-21-20(18-13-34-16-35-14-18)3-1-4-22(21)27(38)28(39)37-19-9-7-17(8-10-19)30(41)42/h1-10,13-16,27,36H,11-12,33H2,(H,37,39)(H,41,42)/b24-15-
InChIKeyAXMHIVLQYSTEBW-IWIPYMOSSA-N
MW587.01 g/mol
LogP4.61
Rot. Bonds7

About 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 144729399) has the molecular formula C30H24ClFN6O4 and a molecular weight of 587.01 g/mol. Its IUPAC name is 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID144729399
Molecular FormulaC30H24ClFN6O4
Molecular Weight587.01 g/mol
Exact Mass586.15
IUPAC Name4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESN/C(=C\Nc1cccc(Cl)c1F)C(=O)N1CCc2c(-c3cncnc3)cccc2C1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H24ClFN6O4/c31-23-5-2-6-25(26(23)32)36-15-24(33)29(40)38-12-11-21-20(18-13-34-16-35-14-18)3-1-4-22(21)27(38)28(39)37-19-9-7-17(8-10-19)30(41)42/h1-10,13-16,27,36H,11-12,33H2,(H,37,39)(H,41,42)/b24-15-
InChIKeyAXMHIVLQYSTEBW-IWIPYMOSSA-N
XLogP4.61
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.01
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

Mln8054
CID 11712649
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11655501
3-Chloro-4-{4-[5-(3-{[glycyl(methyl)amino)methyl}phenyl)pyrimidin-2-yl]piperazin-1-yl}benzoic acid dihydrochloride
CID 68107525
US9738655, Example 55
CID 121348942
4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid
CID 78225124
4-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid;dihydrochloride
CID 137651583
3-Chloro-4-{4-[5-(3-{[glycyl(methyl)amino]methyl}phenyl)pyrimidin-2-yl]piperazin-1-yl}benzoic acid
CID 51036303
4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carbonyl)-5-(pyrimidin-5-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamido)benzoic acid
CID 86295306
US9738655, Example 17
CID 86295308
US9738655, Example 47
CID 86295517
US9738655, Example 14
CID 117601612
US9738655, Example 28
CID 117601981

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 144729399) is 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is N/C(=C\Nc1cccc(Cl)c1F)C(=O)N1CCc2c(-c3cncnc3)cccc2C1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is AXMHIVLQYSTEBW-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H24ClFN6O4/c31-23-5-2-6-25(26(23)32)36-15-24(33)29(40)38-12-11-21-20(18-13-34-16-35-14-18)3-1-4-22(21)27(38)28(39)37-19-9-7-17(8-10-19)30(41)42/h1-10,13-16,27,36H,11-12,33H2,(H,37,39)(H,41,42)/b24-15-.
What are the key properties of 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 587.01 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 144729399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).