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-ol

C28H32F2N8O — CID 130196868

IUPAC3-[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-ol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC(O)C1
InChIInChI=1S/C28H32F2N8O/c1-16-32-27-21(29)10-18(11-24(27)38(16)19-12-20(39)13-19)26-22(30)14-31-28(35-26)34-25-5-4-17-15-37(9-8-36(2)3)7-6-23(17)33-25/h4-5,10-11,14,19-20,39H,6-9,12-13,15H2,1-3H3,(H,31,33,34,35)
InChIKeyXHHIJOUQWOIXGJ-UHFFFAOYSA-N
MW534.62 g/mol
LogP3.83
Rot. Bonds7

About 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-ol

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-ol (PubChem CID 130196868) has the molecular formula C28H32F2N8O and a molecular weight of 534.62 g/mol. Its IUPAC name is 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-ol.

Molecular Properties

Compound Name3-[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-ol
PubChem CID130196868
Molecular FormulaC28H32F2N8O
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC Name3-[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-ol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC(O)C1
InChIInChI=1S/C28H32F2N8O/c1-16-32-27-21(29)10-18(11-24(27)38(16)19-12-20(39)13-19)26-22(30)14-31-28(35-26)34-25-5-4-17-15-37(9-8-36(2)3)7-6-23(17)33-25/h4-5,10-11,14,19-20,39H,6-9,12-13,15H2,1-3H3,(H,31,33,34,35)
InChIKeyXHHIJOUQWOIXGJ-UHFFFAOYSA-N
XLogP3.83
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-ol?
The IUPAC name of 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-ol (CID 130196868) is 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-ol.
What is the SMILES notation for 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-ol?
The canonical SMILES for 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-ol is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC(O)C1.
What is the InChIKey of 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-ol?
The InChIKey is XHHIJOUQWOIXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O/c1-16-32-27-21(29)10-18(11-24(27)38(16)19-12-20(39)13-19)26-22(30)14-31-28(35-26)34-25-5-4-17-15-37(9-8-36(2)3)7-6-23(17)33-25/h4-5,10-11,14,19-20,39H,6-9,12-13,15H2,1-3H3,(H,31,33,34,35).
What are the key properties of 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-ol?
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-ol has a molecular weight of 534.62 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-ol is sourced from PubChem (CID 130196868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).