tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate

C29H32N8O5 — CID 143750611

About tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 143750611) has the molecular formula C29H32N8O5 and a molecular weight of 572.63 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate
• PubChem CID: 143750611
• Molecular Formula: C29H32N8O5
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.25
• IUPAC Name: tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate
• SMILES: COc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3-n3cc(CNC(=O)OC(C)(C)C)cn3)n1)C2
• InChI: InChI=1S/C29H32N8O5/c1-29(2,3)42-28(39)32-12-18-13-33-37(15-18)23-7-8-30-14-22(23)34-26(38)21-6-9-31-27(35-21)36-16-19-10-24(40-4)25(41-5)11-20(19)17-36/h6-11,13-15H,12,16-17H2,1-5H3,(H,32,39)(H,34,38)
• InChIKey: CWUXSLPXYDLOTA-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 145.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate (CID 143750611) is tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate is COc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3-n3cc(CNC(=O)OC(C)(C)C)cn3)n1)C2.

What is the InChIKey of tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate?

The InChIKey is CWUXSLPXYDLOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O5/c1-29(2,3)42-28(39)32-12-18-13-33-37(15-18)23-7-8-30-14-22(23)34-26(38)21-6-9-31-27(35-21)36-16-19-10-24(40-4)25(41-5)11-20(19)17-36/h6-11,13-15H,12,16-17H2,1-5H3,(H,32,39)(H,34,38).

What are the key properties of tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate?

tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 572.63 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[3-[[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 143750611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).