tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate

C33H47N9O3 — CID 156789713

About tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 156789713) has the molecular formula C33H47N9O3 and a molecular weight of 617.80 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 156789713
• Molecular Formula: C33H47N9O3
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.38
• IUPAC Name: tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C5CCN(C(=O)OC(C)(C)C)CC5)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C33H47N9O3/c1-33(2,3)45-32(44)41-14-12-24(13-15-41)39-16-18-40(19-17-39)26-10-11-28(34-22-26)36-31-35-21-23-20-27(30(43)38(4)5)42(29(23)37-31)25-8-6-7-9-25/h10-11,20-22,24-25H,6-9,12-19H2,1-5H3,(H,34,35,36,37)
• InChIKey: XXTYHXMJFQLOIO-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 111.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate (CID 156789713) is tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C5CCN(C(=O)OC(C)(C)C)CC5)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?

The InChIKey is XXTYHXMJFQLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N9O3/c1-33(2,3)45-32(44)41-14-12-24(13-15-41)39-16-18-40(19-17-39)26-10-11-28(34-22-26)36-31-35-21-23-20-27(30(43)38(4)5)42(29(23)37-31)25-8-6-7-9-25/h10-11,20-22,24-25H,6-9,12-19H2,1-5H3,(H,34,35,36,37).

What are the key properties of tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 617.80 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156789713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).