tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate

C46H56ClF4N7O5Si — CID 174032760

About tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate (PubChem CID 174032760) has the molecular formula C46H56ClF4N7O5Si and a molecular weight of 926.53 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate
• PubChem CID: 174032760
• Molecular Formula: C46H56ClF4N7O5Si
• Molecular Weight: 926.53 g/mol
• Exact Mass: 925.37
• IUPAC Name: tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3ncc4c(N5CC(O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C5)nc(Cl)nc4c3F)n2)cc1
• InChI: InChI=1S/C46H56ClF4N7O5Si/c1-27-20-35(57(23-28-12-16-31(60-8)17-13-28)24-29-14-18-32(61-9)19-15-29)54-39(36(27)46(49,50)51)40-37(48)38-34(22-52-40)41(56-42(47)55-38)58-25-30(53-43(59)62-44(2,3)4)21-33(26-58)63-64(10,11)45(5,6)7/h12-20,22,30,33H,21,23-26H2,1-11H3,(H,53,59)/t30-,33?/m0/s1
• InChIKey: BDPJCMBOGVZLTN-JKNLKRECSA-N
• XLogP: 10.92
• TPSA: 124.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.53
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate (CID 174032760) is tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3ncc4c(N5CC(O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C5)nc(Cl)nc4c3F)n2)cc1.

What is the InChIKey of tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate?

The InChIKey is BDPJCMBOGVZLTN-JKNLKRECSA-N. The full InChI is InChI=1S/C46H56ClF4N7O5Si/c1-27-20-35(57(23-28-12-16-31(60-8)17-13-28)24-29-14-18-32(61-9)19-15-29)54-39(36(27)46(49,50)51)40-37(48)38-34(22-52-40)41(56-42(47)55-38)58-25-30(53-43(59)62-44(2,3)4)21-33(26-58)63-64(10,11)45(5,6)7/h12-20,22,30,33H,21,23-26H2,1-11H3,(H,53,59)/t30-,33?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate has a molecular weight of 926.53 g/mol, XLogP of 10.92, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate is sourced from PubChem (CID 174032760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).