2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde

C29H28F3N7O2 — CID 166988374

IUPAC2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde
SMILES[H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1NC(C)C(Nc1ccc(F)cc1C=O)N(C)c1ccccc1
InChIInChI=1S/C29H28F3N7O2/c1-16(29(39(2)19-7-5-4-6-8-19)38-21-11-9-18(30)13-17(21)14-40)37-28-23(27(34)35-15-36-28)26(33)20-10-12-22(41-3)25(32)24(20)31/h4-16,29,33,38H,1-3H3,(H3,34,35,36,37)/b33-26+
InChIKeyPJGUBRQKJDJEPV-MHTZHOPKSA-N
MW563.58 g/mol
LogP5.09
Rot. Bonds11

About 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde

2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde (PubChem CID 166988374) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde
PubChem CID166988374
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde
SMILES[H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1NC(C)C(Nc1ccc(F)cc1C=O)N(C)c1ccccc1
InChIInChI=1S/C29H28F3N7O2/c1-16(29(39(2)19-7-5-4-6-8-19)38-21-11-9-18(30)13-17(21)14-40)37-28-23(27(34)35-15-36-28)26(33)20-10-12-22(41-3)25(32)24(20)31/h4-16,29,33,38H,1-3H3,(H3,34,35,36,37)/b33-26+
InChIKeyPJGUBRQKJDJEPV-MHTZHOPKSA-N
XLogP5.09
TPSA129.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide
CID 166988189
N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide
CID 166988487
2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one
CID 166988334
2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one
CID 166988304
2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide
CID 166988234
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde
CID 178092655
N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842526
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 144842510
4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
CID 155003496
2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one
CID 174336765
N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide
CID 144842470

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde?
The IUPAC name of 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde (CID 166988374) is 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde is [H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1NC(C)C(Nc1ccc(F)cc1C=O)N(C)c1ccccc1.
What is the InChIKey of 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde?
The InChIKey is PJGUBRQKJDJEPV-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-16(29(39(2)19-7-5-4-6-8-19)38-21-11-9-18(30)13-17(21)14-40)37-28-23(27(34)35-15-36-28)26(33)20-10-12-22(41-3)25(32)24(20)31/h4-16,29,33,38H,1-3H3,(H3,34,35,36,37)/b33-26+.
What are the key properties of 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde?
2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde has a molecular weight of 563.58 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde is sourced from PubChem (CID 166988374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).