2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C34H23N5O4 — CID 46205714

IUPAC2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2ccnc3c(C(=O)Nc4ccc5c(c4)C(=O)c4ccccc4C5=O)c(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C34H23N5O4/c1-43-23-14-11-20(12-15-23)28-17-18-35-33-29(32(38-39(28)33)36-21-7-3-2-4-8-21)34(42)37-22-13-16-26-27(19-22)31(41)25-10-6-5-9-24(25)30(26)40/h2-19H,1H3,(H,36,38)(H,37,42)
InChIKeyYZDPDTAPQVZZPQ-UHFFFAOYSA-N
MW565.59 g/mol
LogP6.18
Rot. Bonds6

About 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 46205714) has the molecular formula C34H23N5O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID46205714
Molecular FormulaC34H23N5O4
Molecular Weight565.59 g/mol
Exact Mass565.18
IUPAC Name2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2ccnc3c(C(=O)Nc4ccc5c(c4)C(=O)c4ccccc4C5=O)c(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C34H23N5O4/c1-43-23-14-11-20(12-15-23)28-17-18-35-33-29(32(38-39(28)33)36-21-7-3-2-4-8-21)34(42)37-22-13-16-26-27(19-22)31(41)25-10-6-5-9-24(25)30(26)40/h2-19H,1H3,(H,36,38)(H,37,42)
InChIKeyYZDPDTAPQVZZPQ-UHFFFAOYSA-N
XLogP6.18
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 46205714) is 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2ccnc3c(C(=O)Nc4ccc5c(c4)C(=O)c4ccccc4C5=O)c(Nc4ccccc4)nn23)cc1.
What is the InChIKey of 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YZDPDTAPQVZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N5O4/c1-43-23-14-11-20(12-15-23)28-17-18-35-33-29(32(38-39(28)33)36-21-7-3-2-4-8-21)34(42)37-22-13-16-26-27(19-22)31(41)25-10-6-5-9-24(25)30(26)40/h2-19H,1H3,(H,36,38)(H,37,42).
What are the key properties of 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 565.59 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(9,10-dioxoanthracen-2-yl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 46205714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).