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

C25H29ClN8O3 — CID 58278344

IUPAC(5Z)-2-amino-4-chloro-5-[[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CN4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C25H29ClN8O3/c1-13-9-28-18(14(2)21(13)37-3)12-34-23-20(22(26)31-25(27)32-23)17(24(34)36)8-19-29-10-15(30-19)11-33-6-4-16(35)5-7-33/h8-10,16,35H,4-7,11-12H2,1-3H3,(H,29,30)(H2,27,31,32)/b17-8-
InChIKeyKEFWRGDYOPHWLR-IUXPMGMMSA-N
MW525.01 g/mol
LogP2.50
Rot. Bonds6

About (5Z)-2-amino-4-chloro-5-[[5-[(4-hydroxypiperidin-1-yl)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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278344) has the molecular formula C25H29ClN8O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[5-[(4-hydroxypiperidin-1-yl)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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58278344
Molecular FormulaC25H29ClN8O3
Molecular Weight525.01 g/mol
Exact Mass524.21
IUPAC Name(5Z)-2-amino-4-chloro-5-[[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CN4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C25H29ClN8O3/c1-13-9-28-18(14(2)21(13)37-3)12-34-23-20(22(26)31-25(27)32-23)17(24(34)36)8-19-29-10-15(30-19)11-33-6-4-16(35)5-7-33/h8-10,16,35H,4-7,11-12H2,1-3H3,(H,29,30)(H2,27,31,32)/b17-8-
InChIKeyKEFWRGDYOPHWLR-IUXPMGMMSA-N
XLogP2.50
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-4-chloro-5-[[5-[(4-hydroxypiperidin-1-yl)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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278344) is (5Z)-2-amino-4-chloro-5-[[5-[(4-hydroxypiperidin-1-yl)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-hydroxypiperidin-1-yl)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-hydroxypiperidin-1-yl)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(CN4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of (5Z)-2-amino-4-chloro-5-[[5-[(4-hydroxypiperidin-1-yl)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 KEFWRGDYOPHWLR-IUXPMGMMSA-N. The full InChI is InChI=1S/C25H29ClN8O3/c1-13-9-28-18(14(2)21(13)37-3)12-34-23-20(22(26)31-25(27)32-23)17(24(34)36)8-19-29-10-15(30-19)11-33-6-4-16(35)5-7-33/h8-10,16,35H,4-7,11-12H2,1-3H3,(H,29,30)(H2,27,31,32)/b17-8-.
What are the key properties of (5Z)-2-amino-4-chloro-5-[[5-[(4-hydroxypiperidin-1-yl)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-hydroxypiperidin-1-yl)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 525.01 g/mol, XLogP of 2.50, 6 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-hydroxypiperidin-1-yl)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 58278344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).