2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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

C33H39ClF2N14O3 — CID 175728235

About 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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 175728235) has the molecular formula C33H39ClF2N14O3 and a molecular weight of 753.22 g/mol. Its IUPAC name is 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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: 175728235
• Molecular Formula: C33H39ClF2N14O3
• Molecular Weight: 753.22 g/mol
• Exact Mass: 752.30
• IUPAC Name: 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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](CC(=O)N3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C33H39ClF2N14O3/c1-17-13-39-21(18(2)25(17)52-3)16-50-15-19(23-26(34)42-31(38)45-29(23)50)12-22(51)47-4-6-48(7-5-47)32-43-28(20-14-40-30(37)41-24(20)27(35)36)44-33(46-32)49-8-10-53-11-9-49/h13-14,19,27H,4-12,15-16H2,1-3H3,(H2,37,40,41)(H2,38,42,45)/t19-/m0/s1
• InChIKey: NHVWWJHSFJFUPT-IBGZPJMESA-N
• XLogP: 2.57
• TPSA: 203.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.22
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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 175728235) is 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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](CC(=O)N3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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 NHVWWJHSFJFUPT-IBGZPJMESA-N. The full InChI is InChI=1S/C33H39ClF2N14O3/c1-17-13-39-21(18(2)25(17)52-3)16-50-15-19(23-26(34)42-31(38)45-29(23)50)12-22(51)47-4-6-48(7-5-47)32-43-28(20-14-40-30(37)41-24(20)27(35)36)44-33(46-32)49-8-10-53-11-9-49/h13-14,19,27H,4-12,15-16H2,1-3H3,(H2,37,40,41)(H2,38,42,45)/t19-/m0/s1.

What are the key properties of 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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 753.22 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-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 175728235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).