2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

C48H52N12O5S2 — CID 167659937

IUPAC2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc(CN)c(C)c2)n1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cc2c(s1)CCOC2.O=C(O)c1cc2c(s1)CCOC2
InChIInChI=1S/C24H24N6O2S.C16H20N6.C8H8O3S/c1-15-9-16(20-5-7-25-24(29-20)28-19-12-27-30(2)13-19)3-4-17(15)11-26-23(31)22-10-18-14-32-8-6-21(18)33-22;1-11-7-12(3-4-13(11)8-17)15-5-6-20-16(22-15)21-14(9-18)10-19-2;9-8(10)7-3-5-4-11-2-1-6(5)12-7/h3-5,7,9-10,12-13H,6,8,11,14H2,1-2H3,(H,26,31)(H,25,28,29);3-7,9-10H,8,17-18H2,1-2H3,(H,20,21,22);3H,1-2,4H2,(H,9,10)/b;14-9?,19-10+;
InChIKeyYJHZOQZMROPHNL-CVVUCDSQSA-N
MW941.16 g/mol
LogP7.34
Rot. Bonds12

About 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (PubChem CID 167659937) has the molecular formula C48H52N12O5S2 and a molecular weight of 941.16 g/mol. Its IUPAC name is 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.

Molecular Properties

Compound Name2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
PubChem CID167659937
Molecular FormulaC48H52N12O5S2
Molecular Weight941.16 g/mol
Exact Mass940.36
IUPAC Name2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc(CN)c(C)c2)n1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cc2c(s1)CCOC2.O=C(O)c1cc2c(s1)CCOC2
InChIInChI=1S/C24H24N6O2S.C16H20N6.C8H8O3S/c1-15-9-16(20-5-7-25-24(29-20)28-19-12-27-30(2)13-19)3-4-17(15)11-26-23(31)22-10-18-14-32-8-6-21(18)33-22;1-11-7-12(3-4-13(11)8-17)15-5-6-20-16(22-15)21-14(9-18)10-19-2;9-8(10)7-3-5-4-11-2-1-6(5)12-7/h3-5,7,9-10,12-13H,6,8,11,14H2,1-2H3,(H,26,31)(H,25,28,29);3-7,9-10H,8,17-18H2,1-2H3,(H,20,21,22);3H,1-2,4H2,(H,9,10)/b;14-9?,19-10+;
InChIKeyYJHZOQZMROPHNL-CVVUCDSQSA-N
XLogP7.34
TPSA242.70 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.16
LogP ≤ 57.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide with MolForge

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Related Compounds

N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139288
N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139626
tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 167574277
N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118138990
N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118138992
N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139057
N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139128
N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139203
N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139206
N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139213
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139268
N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139417

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
The IUPAC name of 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (CID 167659937) is 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.
What is the SMILES notation for 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
The canonical SMILES for 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is C/N=C/C(=CN)Nc1nccc(-c2ccc(CN)c(C)c2)n1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cc2c(s1)CCOC2.O=C(O)c1cc2c(s1)CCOC2.
What is the InChIKey of 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
The InChIKey is YJHZOQZMROPHNL-CVVUCDSQSA-N. The full InChI is InChI=1S/C24H24N6O2S.C16H20N6.C8H8O3S/c1-15-9-16(20-5-7-25-24(29-20)28-19-12-27-30(2)13-19)3-4-17(15)11-26-23(31)22-10-18-14-32-8-6-21(18)33-22;1-11-7-12(3-4-13(11)8-17)15-5-6-20-16(22-15)21-14(9-18)10-19-2;9-8(10)7-3-5-4-11-2-1-6(5)12-7/h3-5,7,9-10,12-13H,6,8,11,14H2,1-2H3,(H,26,31)(H,25,28,29);3-7,9-10H,8,17-18H2,1-2H3,(H,20,21,22);3H,1-2,4H2,(H,9,10)/b;14-9?,19-10+;.
What are the key properties of 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide has a molecular weight of 941.16 g/mol, XLogP of 7.34, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is sourced from PubChem (CID 167659937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).