2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide

C29H26F3N7O2 — CID 166988189

IUPAC2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide
SMILES[H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1NC(C)/C(=N/c1cccc(F)c1C=O)N(C)c1ccccc1
InChIInChI=1S/C29H26F3N7O2/c1-16(29(39(2)17-8-5-4-6-9-17)38-21-11-7-10-20(30)19(21)14-40)37-28-23(27(34)35-15-36-28)26(33)18-12-13-22(41-3)25(32)24(18)31/h4-16,33H,1-3H3,(H3,34,35,36,37)/b33-26+,38-29-
InChIKeyVPXMCZGBAHGXOJ-BFACFSGJSA-N
MW561.57 g/mol
LogP5.38
Rot. Bonds9

About 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide

2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide (PubChem CID 166988189) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide.

Molecular Properties

Compound Name2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide
PubChem CID166988189
Molecular FormulaC29H26F3N7O2
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC Name2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide
SMILES[H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1NC(C)/C(=N/c1cccc(F)c1C=O)N(C)c1ccccc1
InChIInChI=1S/C29H26F3N7O2/c1-16(29(39(2)17-8-5-4-6-9-17)38-21-11-7-10-20(30)19(21)14-40)37-28-23(27(34)35-15-36-28)26(33)18-12-13-22(41-3)25(32)24(18)31/h4-16,33H,1-3H3,(H3,34,35,36,37)/b33-26+,38-29-
InChIKeyVPXMCZGBAHGXOJ-BFACFSGJSA-N
XLogP5.38
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide?
The IUPAC name of 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide (CID 166988189) is 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide.
What is the SMILES notation for 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide?
The canonical SMILES for 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide is [H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1NC(C)/C(=N/c1cccc(F)c1C=O)N(C)c1ccccc1.
What is the InChIKey of 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide?
The InChIKey is VPXMCZGBAHGXOJ-BFACFSGJSA-N. The full InChI is InChI=1S/C29H26F3N7O2/c1-16(29(39(2)17-8-5-4-6-9-17)38-21-11-7-10-20(30)19(21)14-40)37-28-23(27(34)35-15-36-28)26(33)18-12-13-22(41-3)25(32)24(18)31/h4-16,33H,1-3H3,(H3,34,35,36,37)/b33-26+,38-29-.
What are the key properties of 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide?
2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide has a molecular weight of 561.57 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide is sourced from PubChem (CID 166988189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).