N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide

C20H22N6S — CID 172717463

IUPACN'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide
SMILESCc1cc(-c2ccnc(N)n2)ccc1C/N=C(\N)c1cc2c(s1)CNCC2
InChIInChI=1S/C20H22N6S/c1-12-8-13(16-5-7-24-20(22)26-16)2-3-15(12)10-25-19(21)17-9-14-4-6-23-11-18(14)27-17/h2-3,5,7-9,23H,4,6,10-11H2,1H3,(H2,21,25)(H2,22,24,26)
InChIKeyGBDRHOLCTMCMAO-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.65
Rot. Bonds4

About N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide

N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide (PubChem CID 172717463) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide
PubChem CID172717463
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC NameN'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide
SMILESCc1cc(-c2ccnc(N)n2)ccc1C/N=C(\N)c1cc2c(s1)CNCC2
InChIInChI=1S/C20H22N6S/c1-12-8-13(16-5-7-24-20(22)26-16)2-3-15(12)10-25-19(21)17-9-14-4-6-23-11-18(14)27-17/h2-3,5,7-9,23H,4,6,10-11H2,1H3,(H2,21,25)(H2,22,24,26)
InChIKeyGBDRHOLCTMCMAO-UHFFFAOYSA-N
XLogP2.65
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
CID 118139320
N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 134421008
N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 118139548
4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine
CID 134392284
N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 118139139
[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
CID 174914574
propane;pyrrolidine;4-(1,3-thiazol-5-yl)pyrimidin-2-amine
CID 153387588
3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
CID 159171284
N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
CID 167862408
2-(azetidin-3-yl)-4-(3,4-dimethylphenyl)pyrimidine
CID 116898684
[4-(2-butylpyrimidin-4-yl)-2-methylphenyl]methanamine
CID 123828026
7-(2-aminopyrimidin-4-yl)-4-(4-methylphenyl)isoquinolin-1-amine
CID 44527450

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide?
The IUPAC name of N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide (CID 172717463) is N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide?
The canonical SMILES for N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide is Cc1cc(-c2ccnc(N)n2)ccc1C/N=C(\N)c1cc2c(s1)CNCC2.
What is the InChIKey of N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide?
The InChIKey is GBDRHOLCTMCMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S/c1-12-8-13(16-5-7-24-20(22)26-16)2-3-15(12)10-25-19(21)17-9-14-4-6-23-11-18(14)27-17/h2-3,5,7-9,23H,4,6,10-11H2,1H3,(H2,21,25)(H2,22,24,26).
What are the key properties of N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide?
N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide has a molecular weight of 378.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide is sourced from PubChem (CID 172717463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).