3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine

C16H21ClN6O2S — CID 143098704

IUPAC3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine
SMILESCCCNc1nc(S(C)(=O)=O)nc2n[nH]c(-c3ccccc3Cl)c12.CN
InChIInChI=1S/C15H16ClN5O2S.CH5N/c1-3-8-17-13-11-12(9-6-4-5-7-10(9)16)20-21-14(11)19-15(18-13)24(2,22)23;1-2/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20,21);2H2,1H3
InChIKeyRAYIDWGJCDYBFT-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.47
Rot. Bonds5

About 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine

3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine (PubChem CID 143098704) has the molecular formula C16H21ClN6O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine
PubChem CID143098704
Molecular FormulaC16H21ClN6O2S
Molecular Weight396.90 g/mol
Exact Mass396.11
IUPAC Name3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine
SMILESCCCNc1nc(S(C)(=O)=O)nc2n[nH]c(-c3ccccc3Cl)c12.CN
InChIInChI=1S/C15H16ClN5O2S.CH5N/c1-3-8-17-13-11-12(9-6-4-5-7-10(9)16)20-21-14(11)19-15(18-13)24(2,22)23;1-2/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20,21);2H2,1H3
InChIKeyRAYIDWGJCDYBFT-UHFFFAOYSA-N
XLogP2.47
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 121316056
1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
CID 448171
2-Tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667386
4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667793
4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667794
4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
CID 102286120
3-(2-chlorophenyl)-6-N-(2,4-difluorophenyl)-5-N-(2-methylsulfonylethyl)-2H-pyrazolo[3,4-b]pyrazine-5,6-diamine
CID 16049395
(2S)-1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 59812793
3-(2-chlorophenyl)-6-N-(2,4-difluorophenyl)-4-N,4-N-dimethyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 59812851
(2S)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 59812948
3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine
CID 59834417
1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 69208467

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine?
The IUPAC name of 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine (CID 143098704) is 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine?
The canonical SMILES for 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine is CCCNc1nc(S(C)(=O)=O)nc2n[nH]c(-c3ccccc3Cl)c12.CN.
What is the InChIKey of 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine?
The InChIKey is RAYIDWGJCDYBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2S.CH5N/c1-3-8-17-13-11-12(9-6-4-5-7-10(9)16)20-21-14(11)19-15(18-13)24(2,22)23;1-2/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20,21);2H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine?
3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine has a molecular weight of 396.90 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine is sourced from PubChem (CID 143098704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).