N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H25N5OS — CID 118139548

IUPACN-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCNCc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H25N5OS/c1-24-12-17-10-14(18-8-9-25-22(23)27-18)6-7-16(17)13-26-21(28)20-11-15-4-2-3-5-19(15)29-20/h6-11,24H,2-5,12-13H2,1H3,(H,26,28)(H2,23,25,27)
InChIKeyYKGAENQYKJDJNY-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.32
Rot. Bonds6

About N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 118139548) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID118139548
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCNCc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H25N5OS/c1-24-12-17-10-14(18-8-9-25-22(23)27-18)6-7-16(17)13-26-21(28)20-11-15-4-2-3-5-19(15)29-20/h6-11,24H,2-5,12-13H2,1H3,(H,26,28)(H2,23,25,27)
InChIKeyYKGAENQYKJDJNY-UHFFFAOYSA-N
XLogP3.32
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.32
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-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 118139548) is N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CNCc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YKGAENQYKJDJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-24-12-17-10-14(18-8-9-25-22(23)27-18)6-7-16(17)13-26-21(28)20-11-15-4-2-3-5-19(15)29-20/h6-11,24H,2-5,12-13H2,1H3,(H,26,28)(H2,23,25,27).
What are the key properties of N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.32, 6 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-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118139548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).