[4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate

C46H55ClF2N16O5 — CID 162740600

About [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate

[4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate (PubChem CID 162740600) has the molecular formula C46H55ClF2N16O5 and a molecular weight of 985.50 g/mol. Its IUPAC name is [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
• PubChem CID: 162740600
• Molecular Formula: C46H55ClF2N16O5
• Molecular Weight: 985.50 g/mol
• Exact Mass: 984.42
• IUPAC Name: [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
• SMILES: COc1c(C)cnc(CN2C[C@H](CCN3CCN(C(=O)Cc4ccc(OC(=O)N5CCN(c6nc(-c7cnc(N)nc7C(F)F)nc(N7CCOCC7)n6)CC5)cc4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C46H55ClF2N16O5/c1-27-23-52-33(28(2)37(27)68-3)26-65-25-30(35-38(47)55-43(51)58-41(35)65)8-9-60-10-12-61(13-11-60)34(66)22-29-4-6-31(7-5-29)70-46(67)64-16-14-62(15-17-64)44-56-40(32-24-53-42(50)54-36(32)39(48)49)57-45(59-44)63-18-20-69-21-19-63/h4-7,23-24,30,39H,8-22,25-26H2,1-3H3,(H2,50,53,54)(H2,51,55,58)/t30-/m0/s1
• InChIKey: VGXHRWYLKJLPHT-PMERELPUSA-N
• XLogP: 3.93
• TPSA: 236.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.50
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate?

The IUPAC name of [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate (CID 162740600) is [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate is COc1c(C)cnc(CN2C[C@H](CCN3CCN(C(=O)Cc4ccc(OC(=O)N5CCN(c6nc(-c7cnc(N)nc7C(F)F)nc(N7CCOCC7)n6)CC5)cc4)CC3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate?

The InChIKey is VGXHRWYLKJLPHT-PMERELPUSA-N. The full InChI is InChI=1S/C46H55ClF2N16O5/c1-27-23-52-33(28(2)37(27)68-3)26-65-25-30(35-38(47)55-43(51)58-41(35)65)8-9-60-10-12-61(13-11-60)34(66)22-29-4-6-31(7-5-29)70-46(67)64-16-14-62(15-17-64)44-56-40(32-24-53-42(50)54-36(32)39(48)49)57-45(59-44)63-18-20-69-21-19-63/h4-7,23-24,30,39H,8-22,25-26H2,1-3H3,(H2,50,53,54)(H2,51,55,58)/t30-/m0/s1.

What are the key properties of [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate?

[4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate has a molecular weight of 985.50 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162740600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).