2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

C28H29ClF3N7O3 — CID 76739357

About 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 76739357) has the molecular formula C28H29ClF3N7O3 and a molecular weight of 604.03 g/mol. Its IUPAC name is 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 76739357
• Molecular Formula: C28H29ClF3N7O3
• Molecular Weight: 604.03 g/mol
• Exact Mass: 603.20
• IUPAC Name: 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)C(=Cc3cc(C(=O)CN4CCC(C(F)(F)F)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C28H29ClF3N7O3/c1-14-10-35-20(15(2)23(14)42-3)12-39-25-22(24(29)36-27(33)37-25)19(26(39)41)9-18-8-16(11-34-18)21(40)13-38-6-4-17(5-7-38)28(30,31)32/h8-11,17,34H,4-7,12-13H2,1-3H3,(H2,33,36,37)
• InChIKey: NMPBVMLHLNVYAN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 130.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 76739357) is 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)C(=Cc3cc(C(=O)CN4CCC(C(F)(F)F)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is NMPBVMLHLNVYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O3/c1-14-10-35-20(15(2)23(14)42-3)12-39-25-22(24(29)36-27(33)37-25)19(26(39)41)9-18-8-16(11-34-18)21(40)13-38-6-4-17(5-7-38)28(30,31)32/h8-11,17,34H,4-7,12-13H2,1-3H3,(H2,33,36,37).

What are the key properties of 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 604.03 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 76739357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).