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

C19H18ClN7O3 — CID 87196867

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c[nH]c1/C=C1\C(=O)N(Cc2cc(C)n(C)n2)c2nc(N)nc(Cl)c21
InChIInChI=1S/C19H18ClN7O3/c1-8-4-10(25-26(8)3)7-27-16-14(15(20)23-19(21)24-16)11(17(27)28)5-13-9(2)12(6-22-13)18(29)30/h4-6,22H,7H2,1-3H3,(H,29,30)(H2,21,23,24)/b11-5-
InChIKeyMDXZNKCSQYWPNS-WZUFQYTHSA-N
MW427.85 g/mol
LogP2.18
Rot. Bonds4

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

5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 87196867) has the molecular formula C19H18ClN7O3 and a molecular weight of 427.85 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID87196867
Molecular FormulaC19H18ClN7O3
Molecular Weight427.85 g/mol
Exact Mass427.12
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c[nH]c1/C=C1\C(=O)N(Cc2cc(C)n(C)n2)c2nc(N)nc(Cl)c21
InChIInChI=1S/C19H18ClN7O3/c1-8-4-10(25-26(8)3)7-27-16-14(15(20)23-19(21)24-16)11(17(27)28)5-13-9(2)12(6-22-13)18(29)30/h4-6,22H,7H2,1-3H3,(H,29,30)(H2,21,23,24)/b11-5-
InChIKeyMDXZNKCSQYWPNS-WZUFQYTHSA-N
XLogP2.18
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (CID 87196867) is 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c[nH]c1/C=C1\C(=O)N(Cc2cc(C)n(C)n2)c2nc(N)nc(Cl)c21.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is MDXZNKCSQYWPNS-WZUFQYTHSA-N. The full InChI is InChI=1S/C19H18ClN7O3/c1-8-4-10(25-26(8)3)7-27-16-14(15(20)23-19(21)24-16)11(17(27)28)5-13-9(2)12(6-22-13)18(29)30/h4-6,22H,7H2,1-3H3,(H,29,30)(H2,21,23,24)/b11-5-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 427.85 g/mol, XLogP of 2.18, 4 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-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 87196867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).