(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one

C25H27ClN8O4 — CID 58278378

About (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278378) has the molecular formula C25H27ClN8O4 and a molecular weight of 539.00 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58278378
• Molecular Formula: C25H27ClN8O4
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.18
• IUPAC Name: (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)N4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C25H27ClN8O4/c1-12-9-28-17(13(2)20(12)38-3)11-34-22-19(21(26)31-25(27)32-22)15(23(34)36)8-18-29-10-16(30-18)24(37)33-6-4-14(35)5-7-33/h8-10,14,35H,4-7,11H2,1-3H3,(H,29,30)(H2,27,31,32)/b15-8-
• InChIKey: KNMZUMTVXYSYIB-NVNXTCNLSA-N
• XLogP: 2.14
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278378) is (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)N4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is KNMZUMTVXYSYIB-NVNXTCNLSA-N. The full InChI is InChI=1S/C25H27ClN8O4/c1-12-9-28-17(13(2)20(12)38-3)11-34-22-19(21(26)31-25(27)32-22)15(23(34)36)8-18-29-10-16(30-18)24(37)33-6-4-14(35)5-7-33/h8-10,14,35H,4-7,11H2,1-3H3,(H,29,30)(H2,27,31,32)/b15-8-.

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

(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 539.00 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).