[3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

C27H34N8O4 — CID 118091269

About [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

[3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 118091269) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
• PubChem CID: 118091269
• Molecular Formula: C27H34N8O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
• SMILES: Cc1c[nH]c2ncnc(N3CCC(CNC(=O)C4(N)CC4)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
• InChI: InChI=1S/C27H34N8O4/c1-17-14-29-21-20(17)22(32-16-31-21)35-11-9-26(10-12-35,15-30-24(37)27(28)7-8-27)23(36)33-18-5-4-6-19(13-18)39-25(38)34(2)3/h4-6,13-14,16H,7-12,15,28H2,1-3H3,(H,30,37)(H,33,36)(H,29,31,32)
• InChIKey: WTVUZZRJGIQSEA-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 158.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?

The IUPAC name of [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (CID 118091269) is [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate.

What is the SMILES notation for [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?

The canonical SMILES for [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate is Cc1c[nH]c2ncnc(N3CCC(CNC(=O)C4(N)CC4)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12.

What is the InChIKey of [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?

The InChIKey is WTVUZZRJGIQSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-17-14-29-21-20(17)22(32-16-31-21)35-11-9-26(10-12-35,15-30-24(37)27(28)7-8-27)23(36)33-18-5-4-6-19(13-18)39-25(38)34(2)3/h4-6,13-14,16H,7-12,15,28H2,1-3H3,(H,30,37)(H,33,36)(H,29,31,32).

What are the key properties of [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?

[3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 534.62 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 118091269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).