4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

C42H48N10O3S2 — CID 159388835

IUPAC4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESCN1CCc2sc(C(=O)O)cc2C1.Cc1cc(-c2ccnc(N)n2)ccc1CN.Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CCN(C)C2
InChIInChI=1S/C21H23N5OS.C12H14N4.C9H11NO2S/c1-13-9-14(17-5-7-23-21(22)25-17)3-4-15(13)11-24-20(27)19-10-16-12-26(2)8-6-18(16)28-19;1-8-6-9(2-3-10(8)7-13)11-4-5-15-12(14)16-11;1-10-3-2-7-6(5-10)4-8(13-7)9(11)12/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,24,27)(H2,22,23,25);2-6H,7,13H2,1H3,(H2,14,15,16);4H,2-3,5H2,1H3,(H,11,12)
InChIKeyLLVSULUFXBFAIK-UHFFFAOYSA-N
MW805.05 g/mol
LogP5.94
Rot. Bonds7

About 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (PubChem CID 159388835) has the molecular formula C42H48N10O3S2 and a molecular weight of 805.05 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
PubChem CID159388835
Molecular FormulaC42H48N10O3S2
Molecular Weight805.05 g/mol
Exact Mass804.34
IUPAC Name4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESCN1CCc2sc(C(=O)O)cc2C1.Cc1cc(-c2ccnc(N)n2)ccc1CN.Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CCN(C)C2
InChIInChI=1S/C21H23N5OS.C12H14N4.C9H11NO2S/c1-13-9-14(17-5-7-23-21(22)25-17)3-4-15(13)11-24-20(27)19-10-16-12-26(2)8-6-18(16)28-19;1-8-6-9(2-3-10(8)7-13)11-4-5-15-12(14)16-11;1-10-3-2-7-6(5-10)4-8(13-7)9(11)12/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,24,27)(H2,22,23,25);2-6H,7,13H2,1H3,(H2,14,15,16);4H,2-3,5H2,1H3,(H,11,12)
InChIKeyLLVSULUFXBFAIK-UHFFFAOYSA-N
XLogP5.94
TPSA202.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.05
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-[[[5-[4-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid
CID 53303489
3-[[[4-(4-Propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 59520338
3-[[[5-[2-[3-(4-Methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid
CID 59777012
N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59777084
4-[2-(2-Amino-pyrimidin-5-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]-3-methyl-benzoic acid
CID 59829575
3-[[[4-(4-Propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride
CID 68647988
2-[2-[(2,2,6,6-Tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid
CID 68657377
2-[2-[3-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 68857386
2-[2-(3-Piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 68858527
3-[2-(2-Aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid
CID 69095989
2-(4-Phenylphenyl)-2-[[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]acetic acid
CID 117664993
N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
CID 118139088

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (CID 159388835) is 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is CN1CCc2sc(C(=O)O)cc2C1.Cc1cc(-c2ccnc(N)n2)ccc1CN.Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CCN(C)C2.
What is the InChIKey of 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is LLVSULUFXBFAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS.C12H14N4.C9H11NO2S/c1-13-9-14(17-5-7-23-21(22)25-17)3-4-15(13)11-24-20(27)19-10-16-12-26(2)8-6-18(16)28-19;1-8-6-9(2-3-10(8)7-13)11-4-5-15-12(14)16-11;1-10-3-2-7-6(5-10)4-8(13-7)9(11)12/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,24,27)(H2,22,23,25);2-6H,7,13H2,1H3,(H2,14,15,16);4H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 805.05 g/mol, XLogP of 5.94, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-amine;N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide;5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 159388835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).