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

C26H28ClN7O4 — CID 58278242

About (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-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-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278242) has the molecular formula C26H28ClN7O4 and a molecular weight of 538.01 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-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-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58278242
• Molecular Formula: C26H28ClN7O4
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.19
• IUPAC Name: (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-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\c3cc(C(=O)N4CCC(O)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C26H28ClN7O4/c1-13-10-30-19(14(2)21(13)38-3)12-34-23-20(22(27)31-26(28)32-23)18(25(34)37)9-16-8-15(11-29-16)24(36)33-6-4-17(35)5-7-33/h8-11,17,29,35H,4-7,12H2,1-3H3,(H2,28,31,32)/b18-9-
• InChIKey: XKMSFFKFLJISSQ-NVMNQCDNSA-N
• XLogP: 2.75
• TPSA: 150.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.01
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
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 (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-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-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278242) is (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-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-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-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-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-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\c3cc(C(=O)N4CCC(O)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is XKMSFFKFLJISSQ-NVMNQCDNSA-N. The full InChI is InChI=1S/C26H28ClN7O4/c1-13-10-30-19(14(2)21(13)38-3)12-34-23-20(22(27)31-26(28)32-23)18(25(34)37)9-16-8-15(11-29-16)24(36)33-6-4-17(35)5-7-33/h8-11,17,29,35H,4-7,12H2,1-3H3,(H2,28,31,32)/b18-9-.

What are the key properties of (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-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-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 538.01 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).