1-[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]-3-(dimethylamino)propan-1-one

C29H34F2N8O — CID 130196689

IUPAC1-[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]-3-(dimethylamino)propan-1-one
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CCN(C)C)C5)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/C29H34F2N8O/c1-17-33-27-20(30)13-19(14-23(27)39(17)29(2,3)4)26-21(31)15-32-28(36-26)35-24-8-7-18-16-38(12-9-22(18)34-24)25(40)10-11-37(5)6/h7-8,13-15H,9-12,16H2,1-6H3,(H,32,34,35,36)
InChIKeyAKDZNPFQMDRCMU-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.81
Rot. Bonds6

About 1-[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]-3-(dimethylamino)propan-1-one

1-[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]-3-(dimethylamino)propan-1-one (PubChem CID 130196689) has the molecular formula C29H34F2N8O and a molecular weight of 548.64 g/mol. Its IUPAC name is 1-[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]-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-[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]-3-(dimethylamino)propan-1-one
PubChem CID130196689
Molecular FormulaC29H34F2N8O
Molecular Weight548.64 g/mol
Exact Mass548.28
IUPAC Name1-[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]-3-(dimethylamino)propan-1-one
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CCN(C)C)C5)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/C29H34F2N8O/c1-17-33-27-20(30)13-19(14-23(27)39(17)29(2,3)4)26-21(31)15-32-28(36-26)35-24-8-7-18-16-38(12-9-22(18)34-24)25(40)10-11-37(5)6/h7-8,13-15H,9-12,16H2,1-6H3,(H,32,34,35,36)
InChIKeyAKDZNPFQMDRCMU-UHFFFAOYSA-N
XLogP4.81
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[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]-3-(dimethylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-[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]-3-(dimethylamino)propan-1-one (CID 130196689) is 1-[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]-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-[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]-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-[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]-3-(dimethylamino)propan-1-one is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CCN(C)C)C5)ncc3F)cc2n1C(C)(C)C.
What is the InChIKey of 1-[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]-3-(dimethylamino)propan-1-one?
The InChIKey is AKDZNPFQMDRCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O/c1-17-33-27-20(30)13-19(14-23(27)39(17)29(2,3)4)26-21(31)15-32-28(36-26)35-24-8-7-18-16-38(12-9-22(18)34-24)25(40)10-11-37(5)6/h7-8,13-15H,9-12,16H2,1-6H3,(H,32,34,35,36).
What are the key properties of 1-[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]-3-(dimethylamino)propan-1-one?
1-[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]-3-(dimethylamino)propan-1-one has a molecular weight of 548.64 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 130196689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).