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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone

C39H51ClF2N16O3 — CID 162740556

About 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone

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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 162740556) has the molecular formula C39H51ClF2N16O3 and a molecular weight of 865.39 g/mol. Its IUPAC name is 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 162740556
• Molecular Formula: C39H51ClF2N16O3
• Molecular Weight: 865.39 g/mol
• Exact Mass: 864.40
• IUPAC Name: 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
• SMILES: COc1c(C)cnc(CN2C[C@H](CCN3CCN(CC(=O)N4CCN(c5nc(-c6cnc(N)nc6C(F)F)nc(N6CCOCC6)n5)CC4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C39H51ClF2N16O3/c1-23-18-45-27(24(2)31(23)60-3)21-58-20-25(29-32(40)48-37(44)51-35(29)58)4-5-53-6-8-54(9-7-53)22-28(59)55-10-12-56(13-11-55)38-49-34(26-19-46-36(43)47-30(26)33(41)42)50-39(52-38)57-14-16-61-17-15-57/h18-19,25,33H,4-17,20-22H2,1-3H3,(H2,43,46,47)(H2,44,48,51)/t25-/m0/s1
• InChIKey: HCBXZFMYVHDBMY-VWLOTQADSA-N
• XLogP: 2.19
• TPSA: 210.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.39
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone (CID 162740556) is 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone is COc1c(C)cnc(CN2C[C@H](CCN3CCN(CC(=O)N4CCN(c5nc(-c6cnc(N)nc6C(F)F)nc(N6CCOCC6)n5)CC4)CC3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is HCBXZFMYVHDBMY-VWLOTQADSA-N. The full InChI is InChI=1S/C39H51ClF2N16O3/c1-23-18-45-27(24(2)31(23)60-3)21-58-20-25(29-32(40)48-37(44)51-35(29)58)4-5-53-6-8-54(9-7-53)22-28(59)55-10-12-56(13-11-55)38-49-34(26-19-46-36(43)47-30(26)33(41)42)50-39(52-38)57-14-16-61-17-15-57/h18-19,25,33H,4-17,20-22H2,1-3H3,(H2,43,46,47)(H2,44,48,51)/t25-/m0/s1.

What are the key properties of 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?

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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 865.39 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162740556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).