1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H21N5OS — CID 135965544

IUPAC1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccsc1CN(Cc1nc2c(cnn2C)c(=O)[nH]1)C(C)C
InChIInChI=1S/C16H21N5OS/c1-10(2)21(8-13-11(3)5-6-23-13)9-14-18-15-12(16(22)19-14)7-17-20(15)4/h5-7,10H,8-9H2,1-4H3,(H,18,19,22)
InChIKeyJHLPDNYQVJSGHT-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.44
Rot. Bonds5

About 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135965544) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135965544
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccsc1CN(Cc1nc2c(cnn2C)c(=O)[nH]1)C(C)C
InChIInChI=1S/C16H21N5OS/c1-10(2)21(8-13-11(3)5-6-23-13)9-14-18-15-12(16(22)19-14)7-17-20(15)4/h5-7,10H,8-9H2,1-4H3,(H,18,19,22)
InChIKeyJHLPDNYQVJSGHT-UHFFFAOYSA-N
XLogP2.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(butan-2-yl)-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133829
N-isopropyl-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3616747
5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135619972
5-(Thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2883886
Thiomorpholino(5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 2885039
N-benzyl-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133824
Piperidin-1-yl[5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3133825
N-benzyl-N-methyl-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133831
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18156032
N-(2-(4-oxo-5-(3-(trifluoromethyl)benzyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(thiophen-2-yl)acetamide
CID 40908616
N-(2-(4-oxo-5-(3-(trifluoromethyl)benzyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)thiophene-2-carboxamide
CID 40908619
N-(2-(5-(3-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)thiophene-2-carboxamide
CID 40908852

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135965544) is 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccsc1CN(Cc1nc2c(cnn2C)c(=O)[nH]1)C(C)C.
What is the InChIKey of 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JHLPDNYQVJSGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-10(2)21(8-13-11(3)5-6-23-13)9-14-18-15-12(16(22)19-14)7-17-20(15)4/h5-7,10H,8-9H2,1-4H3,(H,18,19,22).
What are the key properties of 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 331.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135965544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).