3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C24H25N7O2S — CID 136997167

IUPAC3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3cccs3)C2)C(=O)N4)cn1
InChIInChI=1S/C24H25N7O2S/c1-33-23-25-10-16(11-26-23)22-19-8-15-12-31(24(32)27-20(15)9-21(19)28-29-22)17-4-2-6-30(13-17)14-18-5-3-7-34-18/h3,5,7-11,17H,2,4,6,12-14H2,1H3,(H,27,32)(H,28,29)/t17-/m1/s1
InChIKeyRXAGURXDIMROHE-QGZVFWFLSA-N
MW475.58 g/mol
LogP4.10
Rot. Bonds5

About 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136997167) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID136997167
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3cccs3)C2)C(=O)N4)cn1
InChIInChI=1S/C24H25N7O2S/c1-33-23-25-10-16(11-26-23)22-19-8-15-12-31(24(32)27-20(15)9-21(19)28-29-22)17-4-2-6-30(13-17)14-18-5-3-7-34-18/h3,5,7-11,17H,2,4,6,12-14H2,1H3,(H,27,32)(H,28,29)/t17-/m1/s1
InChIKeyRXAGURXDIMROHE-QGZVFWFLSA-N
XLogP4.10
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 136997167) is 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is COc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3cccs3)C2)C(=O)N4)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is RXAGURXDIMROHE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-33-23-25-10-16(11-26-23)22-19-8-15-12-31(24(32)27-20(15)9-21(19)28-29-22)17-4-2-6-30(13-17)14-18-5-3-7-34-18/h3,5,7-11,17H,2,4,6,12-14H2,1H3,(H,27,32)(H,28,29)/t17-/m1/s1.
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 475.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136997167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).