5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid

C21H19ClN6O4 — CID 58278287

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)O)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H19ClN6O4/c1-9-7-24-14(10(2)16(9)32-3)8-28-18-15(17(22)26-21(23)27-18)12(19(28)29)6-11-4-5-13(25-11)20(30)31/h4-7,25H,8H2,1-3H3,(H,30,31)(H2,23,26,27)/b12-6-
InChIKeyNOYLWQPGZZWFNE-SDQBBNPISA-N
MW454.87 g/mol
LogP2.85
Rot. Bonds5

About 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid

5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 58278287) has the molecular formula C21H19ClN6O4 and a molecular weight of 454.87 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
PubChem CID58278287
Molecular FormulaC21H19ClN6O4
Molecular Weight454.87 g/mol
Exact Mass454.12
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)O)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H19ClN6O4/c1-9-7-24-14(10(2)16(9)32-3)8-28-18-15(17(22)26-21(23)27-18)12(19(28)29)6-11-4-5-13(25-11)20(30)31/h4-7,25H,8H2,1-3H3,(H,30,31)(H2,23,26,27)/b12-6-
InChIKeyNOYLWQPGZZWFNE-SDQBBNPISA-N
XLogP2.85
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid (CID 58278287) is 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid is COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)O)[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is NOYLWQPGZZWFNE-SDQBBNPISA-N. The full InChI is InChI=1S/C21H19ClN6O4/c1-9-7-24-14(10(2)16(9)32-3)8-28-18-15(17(22)26-21(23)27-18)12(19(28)29)6-11-4-5-13(25-11)20(30)31/h4-7,25H,8H2,1-3H3,(H,30,31)(H2,23,26,27)/b12-6-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 454.87 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 58278287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).