Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate

C₃₁H₃₆FN₇O₄ — CID 135202714

About Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate

Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate (PubChem CID 135202714) has the molecular formula C₃₁H₃₆FN₇O₄ and a molecular weight of 589.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate
• PubChem CID: 135202714
• Molecular Formula: C₃₁H₃₆FN₇O₄
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.28
• IUPAC Name: tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate
• SMILES: CC(C)N1C(=O)C(=O)c2ccc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=O)OC(C)(C)C)C5)ncc3F)cc21
• InChI: InChI=1S/C31H36FN7O4/c1-18(2)39-24-15-19(7-9-21(24)27(40)28(39)41)26-22(32)16-33-29(36-26)35-25-10-8-20-17-38(12-11-23(20)34-25)14-13-37(6)30(42)43-31(3,4)5/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,33,34,35,36)
• InChIKey: PWTXOLSEBPEGHW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate (CID 135202714) is tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate is CC(C)N1C(=O)C(=O)c2ccc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=O)OC(C)(C)C)C5)ncc3F)cc21.

What is the InChIKey of Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate?

The InChIKey is PWTXOLSEBPEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-18(2)39-24-15-19(7-9-21(24)27(40)28(39)41)26-22(32)16-33-29(36-26)35-25-10-8-20-17-38(12-11-23(20)34-25)14-13-37(6)30(42)43-31(3,4)5/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,33,34,35,36).

What are the key properties of Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate?

Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate has a molecular weight of 589.67 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 135202714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135202714 — identifiers, structure, computed properties (public domain)

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