N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine

C31H41F2N9 — CID 130196900

IUPACN'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CCN(C)C)C5)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/C31H41F2N9/c1-20-35-29-23(32)16-22(17-26(29)42(20)31(2,3)4)28-24(33)18-34-30(38-28)37-27-9-8-21-19-41(11-10-25(21)36-27)15-14-40(7)13-12-39(5)6/h8-9,16-18H,10-15,19H2,1-7H3,(H,34,36,37,38)
InChIKeyFHUULRWYKIDOHF-UHFFFAOYSA-N
MW577.73 g/mol
LogP4.83
Rot. Bonds9

About N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 130196900) has the molecular formula C31H41F2N9 and a molecular weight of 577.73 g/mol. Its IUPAC name is N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID130196900
Molecular FormulaC31H41F2N9
Molecular Weight577.73 g/mol
Exact Mass577.35
IUPAC NameN'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CCN(C)C)C5)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/C31H41F2N9/c1-20-35-29-23(32)16-22(17-26(29)42(20)31(2,3)4)28-24(33)18-34-30(38-28)37-27-9-8-21-19-41(11-10-25(21)36-27)15-14-40(7)13-12-39(5)6/h8-9,16-18H,10-15,19H2,1-7H3,(H,34,36,37,38)
InChIKeyFHUULRWYKIDOHF-UHFFFAOYSA-N
XLogP4.83
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 146610110
N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196927
N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196893
N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196876
N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-pentan-3-ylbenzimidazol-5-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-[methyl(prop-2-ynyl)amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 157306938
N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 145344095
N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 163762446
N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine
CID 146783333
(5R)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-amine;(5S)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 158736378
N-[4-[3-(3,3-difluorocyclobutyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196863
3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one
CID 130196947
N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 163827885

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine (CID 130196900) is N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CCN(C)C)C5)ncc3F)cc2n1C(C)(C)C.
What is the InChIKey of N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is FHUULRWYKIDOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N9/c1-20-35-29-23(32)16-22(17-26(29)42(20)31(2,3)4)28-24(33)18-34-30(38-28)37-27-9-8-21-19-41(11-10-25(21)36-27)15-14-40(7)13-12-39(5)6/h8-9,16-18H,10-15,19H2,1-7H3,(H,34,36,37,38).
What are the key properties of N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 577.73 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 130196900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).