2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol

C32H47N9OS2 — CID 178104702

IUPAC2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol
SMILESCS.[H]/N=C/c1c(NCC2CCCN2C)nc(-c2noc(-c3c(CCC)sc(N)c3C#N)c2CCCC)nc1N1CCCCC1
InChIInChI=1S/C31H43N9OS.CH4S/c1-4-6-13-21-26(38-41-27(21)25-22(17-32)28(34)42-24(25)11-5-2)30-36-29(35-19-20-12-10-14-39(20)3)23(18-33)31(37-30)40-15-8-7-9-16-40;1-2/h18,20,33H,4-16,19,34H2,1-3H3,(H,35,36,37);2H,1H3/b33-18+;
InChIKeyLECMQYBOPKGHLG-UPEQMVKHSA-N
MW637.92 g/mol
LogP6.65
Rot. Bonds12

About 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol

2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol (PubChem CID 178104702) has the molecular formula C32H47N9OS2 and a molecular weight of 637.92 g/mol. Its IUPAC name is 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol.

Molecular Properties

Compound Name2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol
PubChem CID178104702
Molecular FormulaC32H47N9OS2
Molecular Weight637.92 g/mol
Exact Mass637.33
IUPAC Name2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol
SMILESCS.[H]/N=C/c1c(NCC2CCCN2C)nc(-c2noc(-c3c(CCC)sc(N)c3C#N)c2CCCC)nc1N1CCCCC1
InChIInChI=1S/C31H43N9OS.CH4S/c1-4-6-13-21-26(38-41-27(21)25-22(17-32)28(34)42-24(25)11-5-2)30-36-29(35-19-20-12-10-14-39(20)3)23(18-33)31(37-30)40-15-8-7-9-16-40;1-2/h18,20,33H,4-16,19,34H2,1-3H3,(H,35,36,37);2H,1H3/b33-18+;
InChIKeyLECMQYBOPKGHLG-UPEQMVKHSA-N
XLogP6.65
TPSA143.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.92
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2'-amino-3-[4-(3,3-difluoropiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105043
2'-amino-3-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178107125
US20240174690, Example II-16
CID 168850627
(4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168850395
(4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 170025415
(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 170030727
2-Amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile
CID 178104698
2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-(methylamino)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104738
2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide
CID 178104840
methyl 2-[7-(5-amino-4-cyano-2-propylthiophen-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethylamino)-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidate
CID 178105030
2-Amino-4-[3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178105266
2'-amino-3-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105364

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol?
The IUPAC name of 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol (CID 178104702) is 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol.
What is the SMILES notation for 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol?
The canonical SMILES for 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol is CS.[H]/N=C/c1c(NCC2CCCN2C)nc(-c2noc(-c3c(CCC)sc(N)c3C#N)c2CCCC)nc1N1CCCCC1.
What is the InChIKey of 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol?
The InChIKey is LECMQYBOPKGHLG-UPEQMVKHSA-N. The full InChI is InChI=1S/C31H43N9OS.CH4S/c1-4-6-13-21-26(38-41-27(21)25-22(17-32)28(34)42-24(25)11-5-2)30-36-29(35-19-20-12-10-14-39(20)3)23(18-33)31(37-30)40-15-8-7-9-16-40;1-2/h18,20,33H,4-16,19,34H2,1-3H3,(H,35,36,37);2H,1H3/b33-18+;.
What are the key properties of 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol?
2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol has a molecular weight of 637.92 g/mol, XLogP of 6.65, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;methanethiol is sourced from PubChem (CID 178104702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).