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

C25H25N7O2S — CID 167673368

IUPACpiperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OC5CCNCC5)c4)n3)n2)n1
InChIInChI=1S/C25H25N7O2S/c1-16-3-2-4-19(29-16)24-28-12-8-22(32-24)30-21-7-11-27-23(31-21)14-17-13-20(35-15-17)25(33)34-18-5-9-26-10-6-18/h2-4,7-8,11-13,15,18,26H,5-6,9-10,14H2,1H3,(H,27,28,30,31,32)
InChIKeyULMLNWXQDVBENI-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.94
Rot. Bonds7

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

piperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (PubChem CID 167673368) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is piperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepiperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
PubChem CID167673368
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Namepiperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OC5CCNCC5)c4)n3)n2)n1
InChIInChI=1S/C25H25N7O2S/c1-16-3-2-4-19(29-16)24-28-12-8-22(32-24)30-21-7-11-27-23(31-21)14-17-13-20(35-15-17)25(33)34-18-5-9-26-10-6-18/h2-4,7-8,11-13,15,18,26H,5-6,9-10,14H2,1H3,(H,27,28,30,31,32)
InChIKeyULMLNWXQDVBENI-UHFFFAOYSA-N
XLogP3.94
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

LY3310756 HCl
CID 126644142
(S)-N-((5-(Ethylsulfonyl)pyridin-2-YL)methyl)-5'-methyl-1-((R)-1-(2-(trifluoromethyl)pyrimidin-5-YL)ethyl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-C]pyran]-2'-carboxamide
CID 126644564
(5'S)-5-Methyl-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 126669412
(5S') inverted question markN-{[5-(Ethylsulfonyl)pyridine-2-yl]methyl}-5'-methyl-1-{(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl}-4',5'-dihydrospiro[piperidine-4,7'thieno[2,3-C]pyran]-2'-carboxamide
CID 126669595
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
US11008336, Example 69
CID 142419322
N-[(5-ethylsulfinylpyridin-2-yl)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 126702362
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
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 140777087

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of piperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (CID 167673368) is piperidin-4-yl 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-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for piperidin-4-yl 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)OC5CCNCC5)c4)n3)n2)n1.
What is the InChIKey of piperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
The InChIKey is ULMLNWXQDVBENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-16-3-2-4-19(29-16)24-28-12-8-22(32-24)30-21-7-11-27-23(31-21)14-17-13-20(35-15-17)25(33)34-18-5-9-26-10-6-18/h2-4,7-8,11-13,15,18,26H,5-6,9-10,14H2,1H3,(H,27,28,30,31,32).
What are the key properties of piperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
piperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate has a molecular weight of 487.59 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 167673368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).