2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide

C36H46ClF2N15O3 — CID 162740494

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

2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide (PubChem CID 162740494) has the molecular formula C36H46ClF2N15O3 and a molecular weight of 810.31 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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide.

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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide
• PubChem CID: 162740494
• Molecular Formula: C36H46ClF2N15O3
• Molecular Weight: 810.31 g/mol
• Exact Mass: 809.36
• 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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide
• SMILES: COc1c(C)cnc(CN2C[C@H](CC(=O)NCCCN3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C36H46ClF2N15O3/c1-20-16-43-24(21(2)28(20)56-3)19-54-18-22(26-29(37)46-34(41)49-32(26)54)15-25(55)42-5-4-6-51-7-9-52(10-8-51)35-47-31(23-17-44-33(40)45-27(23)30(38)39)48-36(50-35)53-11-13-57-14-12-53/h16-17,22,30H,4-15,18-19H2,1-3H3,(H,42,55)(H2,40,44,45)(H2,41,46,49)/t22-/m0/s1
• InChIKey: SEQJMIUMOMOJEZ-QFIPXVFZSA-N
• XLogP: 2.55
• TPSA: 215.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.31
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide?

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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide (CID 162740494) 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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide.

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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide?

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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide is COc1c(C)cnc(CN2C[C@H](CC(=O)NCCCN3CCN(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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide?

The InChIKey is SEQJMIUMOMOJEZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H46ClF2N15O3/c1-20-16-43-24(21(2)28(20)56-3)19-54-18-22(26-29(37)46-34(41)49-32(26)54)15-25(55)42-5-4-6-51-7-9-52(10-8-51)35-47-31(23-17-44-33(40)45-27(23)30(38)39)48-36(50-35)53-11-13-57-14-12-53/h16-17,22,30H,4-15,18-19H2,1-3H3,(H,42,55)(H2,40,44,45)(H2,41,46,49)/t22-/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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide?

2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide has a molecular weight of 810.31 g/mol, XLogP of 2.55, 13 rotatable bonds, 3 hydrogen bond donors, and 17 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]-N-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 162740494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).