piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

C26H27N7O2S — CID 167593634

IUPACpiperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OCC5CCNCC5)c4)n3)n2)n1
InChIInChI=1S/C26H27N7O2S/c1-17-3-2-4-20(30-17)25-29-12-8-23(33-25)31-22-7-11-28-24(32-22)14-19-13-21(36-16-19)26(34)35-15-18-5-9-27-10-6-18/h2-4,7-8,11-13,16,18,27H,5-6,9-10,14-15H2,1H3,(H,28,29,31,32,33)
InChIKeyITAYNFXRYLEXDN-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.19
Rot. Bonds8

About piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (PubChem CID 167593634) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
PubChem CID167593634
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Namepiperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OCC5CCNCC5)c4)n3)n2)n1
InChIInChI=1S/C26H27N7O2S/c1-17-3-2-4-20(30-17)25-29-12-8-23(33-25)31-22-7-11-28-24(32-22)14-19-13-21(36-16-19)26(34)35-15-18-5-9-27-10-6-18/h2-4,7-8,11-13,16,18,27H,5-6,9-10,14-15H2,1H3,(H,28,29,31,32,33)
InChIKeyITAYNFXRYLEXDN-UHFFFAOYSA-N
XLogP4.19
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate
CID 164619714
Ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate
CID 164622404
Ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2432977
(2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid
CID 60057759
3-Phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid
CID 69765083
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 126702609
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 126702732
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 126702762
(2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid
CID 143140197
N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 146214026
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 146214157
N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 156232993

Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (CID 167593634) is piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OCC5CCNCC5)c4)n3)n2)n1.
What is the InChIKey of piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
The InChIKey is ITAYNFXRYLEXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-17-3-2-4-20(30-17)25-29-12-8-23(33-25)31-22-7-11-28-24(32-22)14-19-13-21(36-16-19)26(34)35-15-18-5-9-27-10-6-18/h2-4,7-8,11-13,16,18,27H,5-6,9-10,14-15H2,1H3,(H,28,29,31,32,33).
What are the key properties of piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 167593634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).