4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

C20H17N5O3S — CID 10223087

IUPAC4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1O
InChIInChI=1S/C20H17N5O3S/c1-28-17-8-13(5-6-16(17)26)19(27)24-14-4-2-3-12(7-14)10-29-20-15-9-23-25-18(15)21-11-22-20/h2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25)
InChIKeyYCDZZNXVZZSXCX-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.61
Rot. Bonds6

About 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 10223087) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID10223087
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1O
InChIInChI=1S/C20H17N5O3S/c1-28-17-8-13(5-6-16(17)26)19(27)24-14-4-2-3-12(7-14)10-29-20-15-9-23-25-18(15)21-11-22-20/h2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25)
InChIKeyYCDZZNXVZZSXCX-UHFFFAOYSA-N
XLogP3.61
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 10223087) is 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is COc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1O.
What is the InChIKey of 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is YCDZZNXVZZSXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-28-17-8-13(5-6-16(17)26)19(27)24-14-4-2-3-12(7-14)10-29-20-15-9-23-25-18(15)21-11-22-20/h2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25).
What are the key properties of 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 407.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 10223087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).