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

C18H16ClN7O3 — CID 58278543

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-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(Cc2ccn(C)n2)c2nc(N)nc(Cl)c21
InChIInChI=1S/C18H16ClN7O3/c1-8-11(17(28)29)6-21-12(8)5-10-13-14(19)22-18(20)23-15(13)26(16(10)27)7-9-3-4-25(2)24-9/h3-6,21H,7H2,1-2H3,(H,28,29)(H2,20,22,23)/b10-5-
InChIKeyOXKCUXKWLRZISC-YHYXMXQVSA-N
MW413.83 g/mol
LogP1.87
Rot. Bonds4

About 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-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-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 58278543) has the molecular formula C18H16ClN7O3 and a molecular weight of 413.83 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-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-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID58278543
Molecular FormulaC18H16ClN7O3
Molecular Weight413.83 g/mol
Exact Mass413.10
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-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(Cc2ccn(C)n2)c2nc(N)nc(Cl)c21
InChIInChI=1S/C18H16ClN7O3/c1-8-11(17(28)29)6-21-12(8)5-10-13-14(19)22-18(20)23-15(13)26(16(10)27)7-9-3-4-25(2)24-9/h3-6,21H,7H2,1-2H3,(H,28,29)(H2,20,22,23)/b10-5-
InChIKeyOXKCUXKWLRZISC-YHYXMXQVSA-N
XLogP1.87
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 51.87
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-methylpyrazol-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-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (CID 58278543) is 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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(Cc2ccn(C)n2)c2nc(N)nc(Cl)c21.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is OXKCUXKWLRZISC-YHYXMXQVSA-N. The full InChI is InChI=1S/C18H16ClN7O3/c1-8-11(17(28)29)6-21-12(8)5-10-13-14(19)22-18(20)23-15(13)26(16(10)27)7-9-3-4-25(2)24-9/h3-6,21H,7H2,1-2H3,(H,28,29)(H2,20,22,23)/b10-5-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-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-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 413.83 g/mol, XLogP of 1.87, 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-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 58278543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).