3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)

C32H37F6N7O8 — CID 87422444

About 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87422444) has the molecular formula C32H37F6N7O8 and a molecular weight of 761.68 g/mol. Its IUPAC name is 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87422444
• Molecular Formula: C32H37F6N7O8
• Molecular Weight: 761.68 g/mol
• Exact Mass: 761.26
• IUPAC Name: 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCNc1cccc(C2CCN(c3ncnc(NCC(NC(=O)OCc4ccccc4)C(=O)O)c3C)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35N7O4.2C2HF3O2/c1-3-29-24-11-7-10-22(33-24)21-12-14-35(15-13-21)26-19(2)25(31-18-32-26)30-16-23(27(36)37)34-28(38)39-17-20-8-5-4-6-9-20;2*3-2(4,5)1(6)7/h4-11,18,21,23H,3,12-17H2,1-2H3,(H,29,33)(H,34,38)(H,36,37)(H,30,31,32);2*(H,6,7)
• InChIKey: QDPAJNXNJQHARO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 216.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	761.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87422444) is 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is CCNc1cccc(C2CCN(c3ncnc(NCC(NC(=O)OCc4ccccc4)C(=O)O)c3C)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QDPAJNXNJQHARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4.2C2HF3O2/c1-3-29-24-11-7-10-22(33-24)21-12-14-35(15-13-21)26-19(2)25(31-18-32-26)30-16-23(27(36)37)34-28(38)39-17-20-8-5-4-6-9-20;2*3-2(4,5)1(6)7/h4-11,18,21,23H,3,12-17H2,1-2H3,(H,29,33)(H,34,38)(H,36,37)(H,30,31,32);2*(H,6,7).

What are the key properties of 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 761.68 g/mol, XLogP of 5.05, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[6-(ethylamino)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87422444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).