N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide

C20H21N9OS — CID 44579061

IUPACN-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)N(C)c1cccc(Nc2nc(NCCc3cccs3)ncc2-c2nn[nH]n2)c1
InChIInChI=1S/C20H21N9OS/c1-13(30)29(2)15-6-3-5-14(11-15)23-18-17(19-25-27-28-26-19)12-22-20(24-18)21-9-8-16-7-4-10-31-16/h3-7,10-12H,8-9H2,1-2H3,(H2,21,22,23,24)(H,25,26,27,28)
InChIKeyGZIRZWYLRVDXGD-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.10
Rot. Bonds8

About N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide

N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 44579061) has the molecular formula C20H21N9OS and a molecular weight of 435.52 g/mol. Its IUPAC name is N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID44579061
Molecular FormulaC20H21N9OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC NameN-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)N(C)c1cccc(Nc2nc(NCCc3cccs3)ncc2-c2nn[nH]n2)c1
InChIInChI=1S/C20H21N9OS/c1-13(30)29(2)15-6-3-5-14(11-15)23-18-17(19-25-27-28-26-19)12-22-20(24-18)21-9-8-16-7-4-10-31-16/h3-7,10-12H,8-9H2,1-2H3,(H2,21,22,23,24)(H,25,26,27,28)
InChIKeyGZIRZWYLRVDXGD-UHFFFAOYSA-N
XLogP3.10
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-((5-Iodo-4-((3-((2-thienylcarbonyl)amino)propyl)amino)-2-pyrimidinyl)amino)phenyl)-1-pyrrolidinecarboxamide
CID 10077147
2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(thien-2-ylmethyl)acetamide
CID 3237996
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1081370
N-Thiophen-2-ylmethyl-2-(1-o-tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
CID 652572
N-[3-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 653177
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 646821
N-cyclopentyl-2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}sulfanyl)acetamide
CID 1172817
N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 52947873
US11248001, Example 481
CID 154653830
US11603523, Example 481
CID 168058867
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2618662
N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2816568

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 44579061) is N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)N(C)c1cccc(Nc2nc(NCCc3cccs3)ncc2-c2nn[nH]n2)c1.
What is the InChIKey of N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is GZIRZWYLRVDXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9OS/c1-13(30)29(2)15-6-3-5-14(11-15)23-18-17(19-25-27-28-26-19)12-22-20(24-18)21-9-8-16-7-4-10-31-16/h3-7,10-12H,8-9H2,1-2H3,(H2,21,22,23,24)(H,25,26,27,28).
What are the key properties of N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 435.52 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[5-(2H-tetrazol-5-yl)-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 44579061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).