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

C22H21ClN6O4 — CID 87196568

IUPAC5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]cc(C(=O)O)c3C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C22H21ClN6O4/c1-9-6-25-15(11(3)17(9)33-4)8-29-19-16(18(23)27-22(24)28-19)12(20(29)30)5-14-10(2)13(7-26-14)21(31)32/h5-7,26H,8H2,1-4H3,(H,31,32)(H2,24,27,28)/b12-5+
InChIKeyYDNIAFYRIRLAIQ-LFYBBSHMSA-N
MW468.90 g/mol
LogP3.15
Rot. Bonds5

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

5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 87196568) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID87196568
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]cc(C(=O)O)c3C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C22H21ClN6O4/c1-9-6-25-15(11(3)17(9)33-4)8-29-19-16(18(23)27-22(24)28-19)12(20(29)30)5-14-10(2)13(7-26-14)21(31)32/h5-7,26H,8H2,1-4H3,(H,31,32)(H2,24,27,28)/b12-5+
InChIKeyYDNIAFYRIRLAIQ-LFYBBSHMSA-N
XLogP3.15
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (CID 87196568) is 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid is COc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]cc(C(=O)O)c3C)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is YDNIAFYRIRLAIQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c1-9-6-25-15(11(3)17(9)33-4)8-29-19-16(18(23)27-22(24)28-19)12(20(29)30)5-14-10(2)13(7-26-14)21(31)32/h5-7,26H,8H2,1-4H3,(H,31,32)(H2,24,27,28)/b12-5+.
What are the key properties of 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 468.90 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 87196568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).