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

C26H31ClN8O3 — CID 58278355

About (5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-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-hydroxycyclohexyl)amino]methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278355) has the molecular formula C26H31ClN8O3 and a molecular weight of 539.04 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-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-hydroxycyclohexyl)amino]methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58278355
• Molecular Formula: C26H31ClN8O3
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.22
• IUPAC Name: (5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-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(CNC4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C26H31ClN8O3/c1-13-9-30-19(14(2)22(13)38-3)12-35-24-21(23(27)33-26(28)34-24)18(25(35)37)8-20-31-11-16(32-20)10-29-15-4-6-17(36)7-5-15/h8-9,11,15,17,29,36H,4-7,10,12H2,1-3H3,(H,31,32)(H2,28,33,34)/b18-8-
• InChIKey: HQOMFBVYNZLEMX-LSCVHKIXSA-N
• XLogP: 2.94
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
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-hydroxycyclohexyl)amino]methyl]-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-hydroxycyclohexyl)amino]methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278355) is (5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-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-hydroxycyclohexyl)amino]methyl]-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-hydroxycyclohexyl)amino]methyl]-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(CNC4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is HQOMFBVYNZLEMX-LSCVHKIXSA-N. The full InChI is InChI=1S/C26H31ClN8O3/c1-13-9-30-19(14(2)22(13)38-3)12-35-24-21(23(27)33-26(28)34-24)18(25(35)37)8-20-31-11-16(32-20)10-29-15-4-6-17(36)7-5-15/h8-9,11,15,17,29,36H,4-7,10,12H2,1-3H3,(H,31,32)(H2,28,33,34)/b18-8-.

What are the key properties of (5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-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-hydroxycyclohexyl)amino]methyl]-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 539.04 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 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-hydroxycyclohexyl)amino]methyl]-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 58278355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).