N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide

C29H29ClFN7O2 — CID 166988487

IUPACN-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide
SMILES[H]/N=C(\c1ccc(OC)c(F)c1)c1c(N)ncnc1NC(C)C(Nc1cccc(Cl)c1C)N(C=O)c1ccccc1
InChIInChI=1S/C29H29ClFN7O2/c1-17-21(30)10-7-11-23(17)37-29(38(16-39)20-8-5-4-6-9-20)18(2)36-28-25(27(33)34-15-35-28)26(32)19-12-13-24(40-3)22(31)14-19/h4-16,18,29,32,37H,1-3H3,(H3,33,34,35,36)/b32-26+
InChIKeyDRUYSGCAOPVNNR-HMZBKAONSA-N
MW562.05 g/mol
LogP5.49
Rot. Bonds11

About N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide

N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide (PubChem CID 166988487) has the molecular formula C29H29ClFN7O2 and a molecular weight of 562.05 g/mol. Its IUPAC name is N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide.

Molecular Properties

Compound NameN-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide
PubChem CID166988487
Molecular FormulaC29H29ClFN7O2
Molecular Weight562.05 g/mol
Exact Mass561.21
IUPAC NameN-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide
SMILES[H]/N=C(\c1ccc(OC)c(F)c1)c1c(N)ncnc1NC(C)C(Nc1cccc(Cl)c1C)N(C=O)c1ccccc1
InChIInChI=1S/C29H29ClFN7O2/c1-17-21(30)10-7-11-23(17)37-29(38(16-39)20-8-5-4-6-9-20)18(2)36-28-25(27(33)34-15-35-28)26(32)19-12-13-24(40-3)22(31)14-19/h4-16,18,29,32,37H,1-3H3,(H3,33,34,35,36)/b32-26+
InChIKeyDRUYSGCAOPVNNR-HMZBKAONSA-N
XLogP5.49
TPSA129.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde
CID 166988374
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-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide
CID 144842470
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857094
N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842526
5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine
CID 123591076
N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 144842510
methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
CID 129019222
2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one
CID 166988334
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde
CID 121381447
4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol
CID 144842458

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide?
The IUPAC name of N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide (CID 166988487) is N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide.
What is the SMILES notation for N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide?
The canonical SMILES for N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide is [H]/N=C(\c1ccc(OC)c(F)c1)c1c(N)ncnc1NC(C)C(Nc1cccc(Cl)c1C)N(C=O)c1ccccc1.
What is the InChIKey of N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide?
The InChIKey is DRUYSGCAOPVNNR-HMZBKAONSA-N. The full InChI is InChI=1S/C29H29ClFN7O2/c1-17-21(30)10-7-11-23(17)37-29(38(16-39)20-8-5-4-6-9-20)18(2)36-28-25(27(33)34-15-35-28)26(32)19-12-13-24(40-3)22(31)14-19/h4-16,18,29,32,37H,1-3H3,(H3,33,34,35,36)/b32-26+.
What are the key properties of N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide?
N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide has a molecular weight of 562.05 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide is sourced from PubChem (CID 166988487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).