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

C62H83ClN14O8S2 — CID 159923338

IUPACtert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride
SMILESCC(C)(C)OC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(N5CCNCC5)c4)nc32)C1.CSCCC(=O)Cl.CSCCC(=O)N1CCN(c2cccc(Nc3ncc4ccc(=O)n(CCC5CN(C(=O)OC(C)(C)C)C5)c4n3)c2)CC1
InChIInChI=1S/C31H41N7O4S.C27H35N7O3.C4H7ClOS/c1-31(2,3)42-30(41)37-20-22(21-37)10-12-38-27(40)9-8-23-19-32-29(34-28(23)38)33-24-6-5-7-25(18-24)35-13-15-36(16-14-35)26(39)11-17-43-4;1-27(2,3)37-26(36)33-17-19(18-33)9-12-34-23(35)8-7-20-16-29-25(31-24(20)34)30-21-5-4-6-22(15-21)32-13-10-28-11-14-32;1-7-3-2-4(5)6/h5-9,18-19,22H,10-17,20-21H2,1-4H3,(H,32,33,34);4-8,15-16,19,28H,9-14,17-18H2,1-3H3,(H,29,30,31);2-3H2,1H3
InChIKeyNYRSPDWXUPTSOS-UHFFFAOYSA-N
MW1252.02 g/mol
LogP8.90
Rot. Bonds18

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

tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride (PubChem CID 159923338) has the molecular formula C62H83ClN14O8S2 and a molecular weight of 1252.02 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride
PubChem CID159923338
Molecular FormulaC62H83ClN14O8S2
Molecular Weight1252.02 g/mol
Exact Mass1250.56
IUPAC Nametert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride
SMILESCC(C)(C)OC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(N5CCNCC5)c4)nc32)C1.CSCCC(=O)Cl.CSCCC(=O)N1CCN(c2cccc(Nc3ncc4ccc(=O)n(CCC5CN(C(=O)OC(C)(C)C)C5)c4n3)c2)CC1
InChIInChI=1S/C31H41N7O4S.C27H35N7O3.C4H7ClOS/c1-31(2,3)42-30(41)37-20-22(21-37)10-12-38-27(40)9-8-23-19-32-29(34-28(23)38)33-24-6-5-7-25(18-24)35-13-15-36(16-14-35)26(39)11-17-43-4;1-27(2,3)37-26(36)33-17-19(18-33)9-12-34-23(35)8-7-20-16-29-25(31-24(20)34)30-21-5-4-6-22(15-21)32-13-10-28-11-14-32;1-7-3-2-4(5)6/h5-9,18-19,22H,10-17,20-21H2,1-4H3,(H,32,33,34);4-8,15-16,19,28H,9-14,17-18H2,1-3H3,(H,29,30,31);2-3H2,1H3
InChIKeyNYRSPDWXUPTSOS-UHFFFAOYSA-N
XLogP8.90
TPSA234.59 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.02
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride?
The IUPAC name of tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride (CID 159923338) is tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride.
What is the SMILES notation for tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride?
The canonical SMILES for tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride is CC(C)(C)OC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(N5CCNCC5)c4)nc32)C1.CSCCC(=O)Cl.CSCCC(=O)N1CCN(c2cccc(Nc3ncc4ccc(=O)n(CCC5CN(C(=O)OC(C)(C)C)C5)c4n3)c2)CC1.
What is the InChIKey of tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride?
The InChIKey is NYRSPDWXUPTSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4S.C27H35N7O3.C4H7ClOS/c1-31(2,3)42-30(41)37-20-22(21-37)10-12-38-27(40)9-8-23-19-32-29(34-28(23)38)33-24-6-5-7-25(18-24)35-13-15-36(16-14-35)26(39)11-17-43-4;1-27(2,3)37-26(36)33-17-19(18-33)9-12-34-23(35)8-7-20-16-29-25(31-24(20)34)30-21-5-4-6-22(15-21)32-13-10-28-11-14-32;1-7-3-2-4(5)6/h5-9,18-19,22H,10-17,20-21H2,1-4H3,(H,32,33,34);4-8,15-16,19,28H,9-14,17-18H2,1-3H3,(H,29,30,31);2-3H2,1H3.
What are the key properties of tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride?
tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride has a molecular weight of 1252.02 g/mol, XLogP of 8.90, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;3-methylsulfanylpropanoyl chloride is sourced from PubChem (CID 159923338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).