5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid

C19H15ClN6O3 — CID 58278321

IUPAC5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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(Cc2cccnc2)c2nc(N)nc(Cl)c21
InChIInChI=1S/C19H15ClN6O3/c1-9-12(18(28)29)7-23-13(9)5-11-14-15(20)24-19(21)25-16(14)26(17(11)27)8-10-3-2-4-22-6-10/h2-7,23H,8H2,1H3,(H,28,29)(H2,21,24,25)/b11-5-
InChIKeyZLJNMEHUUDGEFR-WZUFQYTHSA-N
MW410.82 g/mol
LogP2.53
Rot. Bonds4

About 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid

5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 58278321) has the molecular formula C19H15ClN6O3 and a molecular weight of 410.82 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID58278321
Molecular FormulaC19H15ClN6O3
Molecular Weight410.82 g/mol
Exact Mass410.09
IUPAC Name5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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(Cc2cccnc2)c2nc(N)nc(Cl)c21
InChIInChI=1S/C19H15ClN6O3/c1-9-12(18(28)29)7-23-13(9)5-11-14-15(20)24-19(21)25-16(14)26(17(11)27)8-10-3-2-4-22-6-10/h2-7,23H,8H2,1H3,(H,28,29)(H2,21,24,25)/b11-5-
InChIKeyZLJNMEHUUDGEFR-WZUFQYTHSA-N
XLogP2.53
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (CID 58278321) is 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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(Cc2cccnc2)c2nc(N)nc(Cl)c21.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is ZLJNMEHUUDGEFR-WZUFQYTHSA-N. The full InChI is InChI=1S/C19H15ClN6O3/c1-9-12(18(28)29)7-23-13(9)5-11-14-15(20)24-19(21)25-16(14)26(17(11)27)8-10-3-2-4-22-6-10/h2-7,23H,8H2,1H3,(H,28,29)(H2,21,24,25)/b11-5-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 410.82 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 58278321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).