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

C35H47N9O2S — CID 178105030

IUPACmethyl 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
SMILES[H]/N=C(\OC)c1c(NCC2CCC3CCCN32)nc(-c2noc3c2CCCC3c2c(CCC)sc(N)c2C#N)nc1N1CCCC(C)C1
InChIInChI=1S/C35H47N9O2S/c1-4-8-26-27(25(17-36)32(38)47-26)23-11-5-12-24-29(42-46-30(23)24)34-40-33(39-18-22-14-13-21-10-7-16-44(21)22)28(31(37)45-3)35(41-34)43-15-6-9-20(2)19-43/h20-23,37H,4-16,18-19,38H2,1-3H3,(H,39,40,41)/b37-31-
InChIKeyHTFLSDNMJHDODH-OXKNFPIISA-N
MW657.89 g/mol
LogP6.31
Rot. Bonds9

About 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

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 (PubChem CID 178105030) has the molecular formula C35H47N9O2S and a molecular weight of 657.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID178105030
Molecular FormulaC35H47N9O2S
Molecular Weight657.89 g/mol
Exact Mass657.36
IUPAC Namemethyl 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
SMILES[H]/N=C(\OC)c1c(NCC2CCC3CCCN32)nc(-c2noc3c2CCCC3c2c(CCC)sc(N)c2C#N)nc1N1CCCC(C)C1
InChIInChI=1S/C35H47N9O2S/c1-4-8-26-27(25(17-36)32(38)47-26)23-11-5-12-24-29(42-46-30(23)24)34-40-33(39-18-22-14-13-21-10-7-16-44(21)22)28(31(37)45-3)35(41-34)43-15-6-9-20(2)19-43/h20-23,37H,4-16,18-19,38H2,1-3H3,(H,39,40,41)/b37-31-
InChIKeyHTFLSDNMJHDODH-OXKNFPIISA-N
XLogP6.31
TPSA153.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

US20240174690, Example II-155
CID 168850558
US20240174690, Example II-158
CID 168850569
US20240174690, Example II-175
CID 168850649
US20240174690, Example II-157
CID 168850817
(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 170030736
(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 170030740
(7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 171595594
(7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 171595609
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-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105152
(7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105949
2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\OC)c1c(NCC2CCC3CCCN32)nc(-c2noc3c2CCCC3c2c(CCC)sc(N)c2C#N)nc1N1CCCC(C)C1.
What is the InChIKey of 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?
The InChIKey is HTFLSDNMJHDODH-OXKNFPIISA-N. The full InChI is InChI=1S/C35H47N9O2S/c1-4-8-26-27(25(17-36)32(38)47-26)23-11-5-12-24-29(42-46-30(23)24)34-40-33(39-18-22-14-13-21-10-7-16-44(21)22)28(31(37)45-3)35(41-34)43-15-6-9-20(2)19-43/h20-23,37H,4-16,18-19,38H2,1-3H3,(H,39,40,41)/b37-31-.
What are the key properties of 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?
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 has a molecular weight of 657.89 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178105030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).