2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide

C14H11F2N7O3 — CID 67971334

IUPAC2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide
SMILESCOc1n[nH]c2ncnc(NC(=O)Nc3c(F)ccc(C(N)=O)c3F)c12
InChIInChI=1S/C14H11F2N7O3/c1-26-13-7-11(18-4-19-12(7)22-23-13)21-14(25)20-9-6(15)3-2-5(8(9)16)10(17)24/h2-4H,1H3,(H2,17,24)(H3,18,19,20,21,22,23,25)
InChIKeyPAAKRYHZFVIAMZ-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.38
Rot. Bonds4

About 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide

2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide (PubChem CID 67971334) has the molecular formula C14H11F2N7O3 and a molecular weight of 363.28 g/mol. Its IUPAC name is 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide
PubChem CID67971334
Molecular FormulaC14H11F2N7O3
Molecular Weight363.28 g/mol
Exact Mass363.09
IUPAC Name2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide
SMILESCOc1n[nH]c2ncnc(NC(=O)Nc3c(F)ccc(C(N)=O)c3F)c12
InChIInChI=1S/C14H11F2N7O3/c1-26-13-7-11(18-4-19-12(7)22-23-13)21-14(25)20-9-6(15)3-2-5(8(9)16)10(17)24/h2-4H,1H3,(H2,17,24)(H3,18,19,20,21,22,23,25)
InChIKeyPAAKRYHZFVIAMZ-UHFFFAOYSA-N
XLogP1.38
TPSA147.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide?
The IUPAC name of 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide (CID 67971334) is 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide.
What is the SMILES notation for 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide?
The canonical SMILES for 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide is COc1n[nH]c2ncnc(NC(=O)Nc3c(F)ccc(C(N)=O)c3F)c12.
What is the InChIKey of 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide?
The InChIKey is PAAKRYHZFVIAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N7O3/c1-26-13-7-11(18-4-19-12(7)22-23-13)21-14(25)20-9-6(15)3-2-5(8(9)16)10(17)24/h2-4H,1H3,(H2,17,24)(H3,18,19,20,21,22,23,25).
What are the key properties of 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide?
2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide has a molecular weight of 363.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide is sourced from PubChem (CID 67971334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).