5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one

C40H42F2N8O5S — CID 146487359

About 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one

5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 146487359) has the molecular formula C40H42F2N8O5S and a molecular weight of 784.89 g/mol. Its IUPAC name is 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
• PubChem CID: 146487359
• Molecular Formula: C40H42F2N8O5S
• Molecular Weight: 784.89 g/mol
• Exact Mass: 784.30
• IUPAC Name: 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
• SMILES: Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CC[C@](O)(Cn5cnc(Oc6ccc(CN)cc6)c(N)c5=O)C(F)(F)C4)[C@H](c4ccccc4)C3)s2)cn1
• InChI: InChI=1S/C40H42F2N8O5S/c1-24-8-11-28(19-45-24)35-47-25(2)33(56-35)38(53)48-16-14-30(31(20-48)27-6-4-3-5-7-27)36(51)49-17-15-39(54,40(41,42)22-49)21-50-23-46-34(32(44)37(50)52)55-29-12-9-26(18-43)10-13-29/h3-13,19,23,30-31,54H,14-18,20-22,43-44H2,1-2H3/t30-,31+,39+/m1/s1
• InChIKey: JLYSYPROSZVAJJ-KJIWSKFMSA-N
• XLogP: 4.76
• TPSA: 182.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.89
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The IUPAC name of 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 146487359) is 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CC[C@](O)(Cn5cnc(Oc6ccc(CN)cc6)c(N)c5=O)C(F)(F)C4)[C@H](c4ccccc4)C3)s2)cn1.

What is the InChIKey of 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The InChIKey is JLYSYPROSZVAJJ-KJIWSKFMSA-N. The full InChI is InChI=1S/C40H42F2N8O5S/c1-24-8-11-28(19-45-24)35-47-25(2)33(56-35)38(53)48-16-14-30(31(20-48)27-6-4-3-5-7-27)36(51)49-17-15-39(54,40(41,42)22-49)21-50-23-46-34(32(44)37(50)52)55-29-12-9-26(18-43)10-13-29/h3-13,19,23,30-31,54H,14-18,20-22,43-44H2,1-2H3/t30-,31+,39+/m1/s1.

What are the key properties of 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?

5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 784.89 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 146487359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).