N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine

C20H26N4OS — CID 97197651

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
SMILESCSc1nccc(N2CCC(NC[C@H]3OCCc4ccccc43)CC2)n1
InChIInChI=1S/C20H26N4OS/c1-26-20-21-10-6-19(23-20)24-11-7-16(8-12-24)22-14-18-17-5-3-2-4-15(17)9-13-25-18/h2-6,10,16,18,22H,7-9,11-14H2,1H3/t18-/m1/s1
InChIKeyVSSPGKCESVTPKY-GOSISDBHSA-N
MW370.52 g/mol
LogP3.07
Rot. Bonds5

About N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine (PubChem CID 97197651) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
PubChem CID97197651
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
SMILESCSc1nccc(N2CCC(NC[C@H]3OCCc4ccccc43)CC2)n1
InChIInChI=1S/C20H26N4OS/c1-26-20-21-10-6-19(23-20)24-11-7-16(8-12-24)22-14-18-17-5-3-2-4-15(17)9-13-25-18/h2-6,10,16,18,22H,7-9,11-14H2,1H3/t18-/m1/s1
InChIKeyVSSPGKCESVTPKY-GOSISDBHSA-N
XLogP3.07
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine
CID 95046640
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
CID 72915034
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 136571493
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64734244
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methyloxolan-3-amine
CID 82725268
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1,3-dimethylpiperidin-4-amine
CID 115889758
2-methylsulfanyl-4-[4-(pyridin-2-yloxymethyl)piperidin-1-yl]pyrimidine
CID 166605956
N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyridin-2-amine
CID 155975756
2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95866917
(2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
CID 72921817
N-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
CID 97209906
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine (CID 97197651) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine is CSc1nccc(N2CCC(NC[C@H]3OCCc4ccccc43)CC2)n1.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
The InChIKey is VSSPGKCESVTPKY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-26-20-21-10-6-19(23-20)24-11-7-16(8-12-24)22-14-18-17-5-3-2-4-15(17)9-13-25-18/h2-6,10,16,18,22H,7-9,11-14H2,1H3/t18-/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine has a molecular weight of 370.52 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 97197651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).