tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate

C50H60F2N8O5 — CID 175978133

About tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate (PubChem CID 175978133) has the molecular formula C50H60F2N8O5 and a molecular weight of 891.08 g/mol. Its IUPAC name is tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
• PubChem CID: 175978133
• Molecular Formula: C50H60F2N8O5
• Molecular Weight: 891.08 g/mol
• Exact Mass: 890.47
• IUPAC Name: tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C3CC3)c(-c3ncc4c(N(C)CC5CN(C(=O)OC(C)(C)C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1
• InChI: InChI=1S/C50H60F2N8O5/c1-31-21-40(58(25-32-9-15-37(62-6)16-10-32)26-33-11-17-38(63-7)18-12-33)54-44(41(31)35-13-14-35)45-42(52)43-39(23-53-45)46(57(5)24-34-27-59(28-34)48(61)65-49(2,3)4)56-47(55-43)64-30-50-19-8-20-60(50)29-36(51)22-50/h9-12,15-18,21,23,34-36H,8,13-14,19-20,22,24-30H2,1-7H3/t36-,50+/m1/s1
• InChIKey: QWFSZLLWOAGNSG-VSGPESOWSA-N
• XLogP: 8.89
• TPSA: 118.51 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.08
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate (CID 175978133) is tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C3CC3)c(-c3ncc4c(N(C)CC5CN(C(=O)OC(C)(C)C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1.

What is the InChIKey of tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?

The InChIKey is QWFSZLLWOAGNSG-VSGPESOWSA-N. The full InChI is InChI=1S/C50H60F2N8O5/c1-31-21-40(58(25-32-9-15-37(62-6)16-10-32)26-33-11-17-38(63-7)18-12-33)54-44(41(31)35-13-14-35)45-42(52)43-39(23-53-45)46(57(5)24-34-27-59(28-34)48(61)65-49(2,3)4)56-47(55-43)64-30-50-19-8-20-60(50)29-36(51)22-50/h9-12,15-18,21,23,34-36H,8,13-14,19-20,22,24-30H2,1-7H3/t36-,50+/m1/s1.

What are the key properties of tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate has a molecular weight of 891.08 g/mol, XLogP of 8.89, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 175978133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).