8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate

C57H74N14O6S2 — CID 158153663

IUPAC8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate
SMILESCSCCC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1.CSCCC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CNC5)c4n3)cc2)CC1
InChIInChI=1S/C31H41N7O4S.C26H33N7O2S/c1-31(2,3)42-30(41)37-20-22(21-37)11-13-38-27(40)10-5-23-19-32-29(34-28(23)38)33-24-6-8-25(9-7-24)35-14-16-36(17-15-35)26(39)12-18-43-4;1-36-15-9-23(34)32-13-11-31(12-14-32)22-5-3-21(4-6-22)29-26-28-18-20-2-7-24(35)33(25(20)30-26)10-8-19-16-27-17-19/h5-10,19,22H,11-18,20-21H2,1-4H3,(H,32,33,34);2-7,18-19,27H,8-17H2,1H3,(H,28,29,30)
InChIKeyFVKRUQUYHDPHLR-UHFFFAOYSA-N
MW1115.44 g/mol
LogP6.74
Rot. Bonds18

About 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate

8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate (PubChem CID 158153663) has the molecular formula C57H74N14O6S2 and a molecular weight of 1115.44 g/mol. Its IUPAC name is 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate
PubChem CID158153663
Molecular FormulaC57H74N14O6S2
Molecular Weight1115.44 g/mol
Exact Mass1114.54
IUPAC Name8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate
SMILESCSCCC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1.CSCCC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CNC5)c4n3)cc2)CC1
InChIInChI=1S/C31H41N7O4S.C26H33N7O2S/c1-31(2,3)42-30(41)37-20-22(21-37)11-13-38-27(40)10-5-23-19-32-29(34-28(23)38)33-24-6-8-25(9-7-24)35-14-16-36(17-15-35)26(39)12-18-43-4;1-36-15-9-23(34)32-13-11-31(12-14-32)22-5-3-21(4-6-22)29-26-28-18-20-2-7-24(35)33(25(20)30-26)10-8-19-16-27-17-19/h5-10,19,22H,11-18,20-21H2,1-4H3,(H,32,33,34);2-7,18-19,27H,8-17H2,1H3,(H,28,29,30)
InChIKeyFVKRUQUYHDPHLR-UHFFFAOYSA-N
XLogP6.74
TPSA208.29 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.44
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate?
The IUPAC name of 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate (CID 158153663) is 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate?
The canonical SMILES for 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate is CSCCC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1.CSCCC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CNC5)c4n3)cc2)CC1.
What is the InChIKey of 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate?
The InChIKey is FVKRUQUYHDPHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4S.C26H33N7O2S/c1-31(2,3)42-30(41)37-20-22(21-37)11-13-38-27(40)10-5-23-19-32-29(34-28(23)38)33-24-6-8-25(9-7-24)35-14-16-36(17-15-35)26(39)12-18-43-4;1-36-15-9-23(34)32-13-11-31(12-14-32)22-5-3-21(4-6-22)29-26-28-18-20-2-7-24(35)33(25(20)30-26)10-8-19-16-27-17-19/h5-10,19,22H,11-18,20-21H2,1-4H3,(H,32,33,34);2-7,18-19,27H,8-17H2,1H3,(H,28,29,30).
What are the key properties of 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate?
8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate has a molecular weight of 1115.44 g/mol, XLogP of 6.74, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(azetidin-3-yl)ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl 3-[2-[2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 158153663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).