tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C25H26ClN7O2 — CID 169085605

About tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 169085605) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• PubChem CID: 169085605
• Molecular Formula: C25H26ClN7O2
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.18
• IUPAC Name: tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• SMILES: Cn1cnc2cc(-c3nc(Nc4cnc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ncc3Cl)ccc21
• InChI: InChI=1S/C25H26ClN7O2/c1-25(2,3)35-24(34)33-8-7-19-16(13-33)9-17(11-27-19)30-23-28-12-18(26)22(31-23)15-5-6-21-20(10-15)29-14-32(21)4/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,28,30,31)
• InChIKey: JBXPXOWZTRJRAP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The IUPAC name of tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 169085605) is tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is Cn1cnc2cc(-c3nc(Nc4cnc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ncc3Cl)ccc21.

What is the InChIKey of tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The InChIKey is JBXPXOWZTRJRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-25(2,3)35-24(34)33-8-7-19-16(13-33)9-17(11-27-19)30-23-28-12-18(26)22(31-23)15-5-6-21-20(10-15)29-14-32(21)4/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,28,30,31).

What are the key properties of tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 491.98 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-chloro-4-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 169085605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).