2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C28H30F2N8O2 — CID 130196818

IUPAC2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OCCN(C)C)C5)ncc3F)cc2n1C1CC1
InChIInChI=1S/C28H30F2N8O2/c1-16-32-26-20(29)12-18(13-23(26)38(16)19-5-6-19)25-21(30)14-31-27(35-25)34-24-7-4-17-15-37(9-8-22(17)33-24)28(39)40-11-10-36(2)3/h4,7,12-14,19H,5-6,8-11,15H2,1-3H3,(H,31,33,34,35)
InChIKeyXLZHLULRODUOPS-UHFFFAOYSA-N
MW548.60 g/mol
LogP4.61
Rot. Bonds7

About 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 130196818) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID130196818
Molecular FormulaC28H30F2N8O2
Molecular Weight548.60 g/mol
Exact Mass548.25
IUPAC Name2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OCCN(C)C)C5)ncc3F)cc2n1C1CC1
InChIInChI=1S/C28H30F2N8O2/c1-16-32-26-20(29)12-18(13-23(26)38(16)19-5-6-19)25-21(30)14-31-27(35-25)34-24-7-4-17-15-37(9-8-22(17)33-24)28(39)40-11-10-36(2)3/h4,7,12-14,19H,5-6,8-11,15H2,1-3H3,(H,31,33,34,35)
InChIKeyXLZHLULRODUOPS-UHFFFAOYSA-N
XLogP4.61
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate with MolForge

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Related Compounds

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Gsk-3494245
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Bay-985
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Ethanone, 1-(7,8-dihydro-2-((9-(trans-4-methylcyclohexyl)-9H-pyrido(4',3':4,5)pyrrolo(2,3-d)pyrimidin-2-yl)amino)-1,6-naphthyridin-6(5H)-yl)-2-hydroxy-
CID 60202647
1-[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-4-ylurea
CID 44187604
1-[4-(3-Ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
CID 44187783
1-(4-(3-cyclopropyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)-3-(pyridin-4-yl)urea
CID 44188840
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-4-yl-urea
CID 44188842
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-3-yl-urea
CID 44188843
1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599203
1-(4-(3-cyclopropyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)-3-(pyridin-3-yl)urea
CID 44819199

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 130196818) is 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OCCN(C)C)C5)ncc3F)cc2n1C1CC1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is XLZHLULRODUOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-16-32-26-20(29)12-18(13-23(26)38(16)19-5-6-19)25-21(30)14-31-27(35-25)34-24-7-4-17-15-37(9-8-22(17)33-24)28(39)40-11-10-36(2)3/h4,7,12-14,19H,5-6,8-11,15H2,1-3H3,(H,31,33,34,35).
What are the key properties of 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 548.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 130196818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).