N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine

C26H36F2N6O — CID 170594416

IUPACN'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCCCc1nc(-c2cc(C)c(F)c(N)c2)c(F)c2nc(OC)nc(N(C)CCNCCC(C)C)c12
InChIInChI=1S/C26H36F2N6O/c1-7-8-19-20-24(22(28)23(31-19)17-13-16(4)21(27)18(29)14-17)32-26(35-6)33-25(20)34(5)12-11-30-10-9-15(2)3/h13-15,30H,7-12,29H2,1-6H3
InChIKeyDRBDLRVCXXVZFE-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.89
Rot. Bonds11

About N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine

N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 170594416) has the molecular formula C26H36F2N6O and a molecular weight of 486.61 g/mol. Its IUPAC name is N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
PubChem CID170594416
Molecular FormulaC26H36F2N6O
Molecular Weight486.61 g/mol
Exact Mass486.29
IUPAC NameN'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCCCc1nc(-c2cc(C)c(F)c(N)c2)c(F)c2nc(OC)nc(N(C)CCNCCC(C)C)c12
InChIInChI=1S/C26H36F2N6O/c1-7-8-19-20-24(22(28)23(31-19)17-13-16(4)21(27)18(29)14-17)32-26(35-6)33-25(20)34(5)12-11-30-10-9-15(2)3/h13-15,30H,7-12,29H2,1-6H3
InChIKeyDRBDLRVCXXVZFE-UHFFFAOYSA-N
XLogP4.89
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine with MolForge

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Related Compounds

NSC 23766 trihydrochloride
CID 16759159
N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine
CID 409805
4-Phenyl-2-(piperazin-1-yl)quinazoline
CID 3763388
6-N,6-N-dimethyl-4-N-(3-methylphenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328377
6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328374
N-(1-phenylethyl)-2-(piperidin-1-yl)quinazolin-4-amine
CID 2956995
6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine trihydrochloride
CID 54603599
N(1),N(1)-Dimethyl-N(2)-(2-phenyl-4-quinazolinyl)-1,2-ethanediamine
CID 454716
7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328327
4-N-(3-methylphenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328329
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methylquinazolin-4-amine
CID 155818534
N-(1-phenylethyl)-2-(piperazin-1-yl)quinazolin-4-amine
CID 2950121

Frequently Asked Questions

What is the IUPAC name of N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine (CID 170594416) is N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine is CCCc1nc(-c2cc(C)c(F)c(N)c2)c(F)c2nc(OC)nc(N(C)CCNCCC(C)C)c12.
What is the InChIKey of N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is DRBDLRVCXXVZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N6O/c1-7-8-19-20-24(22(28)23(31-19)17-13-16(4)21(27)18(29)14-17)32-26(35-6)33-25(20)34(5)12-11-30-10-9-15(2)3/h13-15,30H,7-12,29H2,1-6H3.
What are the key properties of N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 486.61 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(3-amino-4-fluoro-5-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 170594416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).