(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

C58H72F4N16 — CID 158736378

IUPAC(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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)[C@@H]5C)ncc3F)cc2n1C(C)(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)[C@H]5C)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/2C29H36F2N8/c2*1-17-20-8-9-25(34-23(20)10-11-38(17)13-12-37(6)7)35-28-32-16-22(31)26(36-28)19-14-21(30)27-24(15-19)39(18(2)33-27)29(3,4)5/h2*8-9,14-17H,10-13H2,1-7H3,(H,32,34,35,36)/t2*17-/m10/s1
InChIKeyILSQOIQEBRSTSB-QAOGLABXSA-N
MW1069.32 g/mol
LogP10.91
Rot. Bonds12

About (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

(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 (PubChem CID 158736378) has the molecular formula C58H72F4N16 and a molecular weight of 1069.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158736378
Molecular FormulaC58H72F4N16
Molecular Weight1069.32 g/mol
Exact Mass1068.61
IUPAC Name(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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)[C@@H]5C)ncc3F)cc2n1C(C)(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)[C@H]5C)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/2C29H36F2N8/c2*1-17-20-8-9-25(34-23(20)10-11-38(17)13-12-37(6)7)35-28-32-16-22(31)26(36-28)19-14-21(30)27-24(15-19)39(18(2)33-27)29(3,4)5/h2*8-9,14-17H,10-13H2,1-7H3,(H,32,34,35,36)/t2*17-/m10/s1
InChIKeyILSQOIQEBRSTSB-QAOGLABXSA-N
XLogP10.91
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.32
LogP ≤ 510.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-(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-(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
(5R)-6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-pentan-3-ylbenzimidazol-5-yl)pyrimidin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-amine;(7R)-6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-pentan-3-ylbenzimidazol-5-yl)pyrimidin-2-yl]-7-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-amine;(7S)-6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-pentan-3-ylbenzimidazol-5-yl)pyrimidin-2-yl]-7-methyl-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-(methylsulfonimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 157335310
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-[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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)[C@@H]5C)ncc3F)cc2n1C(C)(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)[C@H]5C)ncc3F)cc2n1C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is ILSQOIQEBRSTSB-QAOGLABXSA-N. The full InChI is InChI=1S/2C29H36F2N8/c2*1-17-20-8-9-25(34-23(20)10-11-38(17)13-12-37(6)7)35-28-32-16-22(31)26(36-28)19-14-21(30)27-24(15-19)39(18(2)33-27)29(3,4)5/h2*8-9,14-17H,10-13H2,1-7H3,(H,32,34,35,36)/t2*17-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 1069.32 g/mol, XLogP of 10.91, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158736378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).