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

C20H21N5OS — CID 118139320

IUPACN-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CNCC2
InChIInChI=1S/C20H21N5OS/c1-12-8-13(16-5-7-23-20(21)25-16)2-3-15(12)10-24-19(26)17-9-14-4-6-22-11-18(14)27-17/h2-3,5,7-9,22H,4,6,10-11H2,1H3,(H,24,26)(H2,21,23,25)
InChIKeyAHGCSSXTBQXKSZ-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.67
Rot. Bonds4

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

N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide (PubChem CID 118139320) has the molecular formula C20H21N5OS and a molecular weight of 379.49 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-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
PubChem CID118139320
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CNCC2
InChIInChI=1S/C20H21N5OS/c1-12-8-13(16-5-7-23-20(21)25-16)2-3-15(12)10-24-19(26)17-9-14-4-6-22-11-18(14)27-17/h2-3,5,7-9,22H,4,6,10-11H2,1H3,(H,24,26)(H2,21,23,25)
InChIKeyAHGCSSXTBQXKSZ-UHFFFAOYSA-N
XLogP2.67
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-carboxamide?
The IUPAC name of N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide (CID 118139320) is N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide.
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-carboxamide?
The canonical SMILES for N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide is Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)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-carboxamide?
The InChIKey is AHGCSSXTBQXKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12-8-13(16-5-7-23-20(21)25-16)2-3-15(12)10-24-19(26)17-9-14-4-6-22-11-18(14)27-17/h2-3,5,7-9,22H,4,6,10-11H2,1H3,(H,24,26)(H2,21,23,25).
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-carboxamide?
N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 2.67, 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-carboxamide is sourced from PubChem (CID 118139320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).