tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C36H45N7O4 — CID 66641328

About tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 66641328) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 66641328
• Molecular Formula: C36H45N7O4
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.35
• IUPAC Name: tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: Cc1c(NCC(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2cccc(-n3c(C)ccc3C)n2)CC1
• InChI: InChI=1S/C36H45N7O4/c1-24-15-16-25(2)43(24)31-14-10-13-29(40-31)28-17-19-42(20-18-28)33-26(3)32(38-23-39-33)37-21-30(34(44)47-36(4,5)6)41-35(45)46-22-27-11-8-7-9-12-27/h7-16,23,28,30H,17-22H2,1-6H3,(H,41,45)(H,37,38,39)
• InChIKey: XVBBXIGNQVEGGD-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 66641328) is tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate is Cc1c(NCC(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2cccc(-n3c(C)ccc3C)n2)CC1.

What is the InChIKey of tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is XVBBXIGNQVEGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O4/c1-24-15-16-25(2)43(24)31-14-10-13-29(40-31)28-17-19-42(20-18-28)33-26(3)32(38-23-39-33)37-21-30(34(44)47-36(4,5)6)41-35(45)46-22-27-11-8-7-9-12-27/h7-16,23,28,30H,17-22H2,1-6H3,(H,41,45)(H,37,38,39).

What are the key properties of tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate?

tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 639.80 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 66641328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).