tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate

C36H44N8O4 — CID 164853555

IUPACtert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(N2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)c(NC(C)=O)cc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1
InChIInChI=1S/C36H44N8O4/c1-23(45)38-29-18-30(40-34-37-13-12-28(39-34)27-22-44(24-10-11-24)31-9-7-6-8-26(27)31)33(47-5)19-32(29)42-16-14-41(15-17-42)25-20-43(21-25)35(46)48-36(2,3)4/h6-9,12-13,18-19,22,24-25H,10-11,14-17,20-21H2,1-5H3,(H,38,45)(H,37,39,40)
InChIKeyNBQIAGMGCLBONB-UHFFFAOYSA-N
MW652.80 g/mol
LogP5.89
Rot. Bonds8

About tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate (PubChem CID 164853555) has the molecular formula C36H44N8O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate
PubChem CID164853555
Molecular FormulaC36H44N8O4
Molecular Weight652.80 g/mol
Exact Mass652.35
IUPAC Nametert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(N2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)c(NC(C)=O)cc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1
InChIInChI=1S/C36H44N8O4/c1-23(45)38-29-18-30(40-34-37-13-12-28(39-34)27-22-44(24-10-11-24)31-9-7-6-8-26(27)31)33(47-5)19-32(29)42-16-14-41(15-17-42)25-20-43(21-25)35(46)48-36(2,3)4/h6-9,12-13,18-19,22,24-25H,10-11,14-17,20-21H2,1-5H3,(H,38,45)(H,37,39,40)
InChIKeyNBQIAGMGCLBONB-UHFFFAOYSA-N
XLogP5.89
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate (CID 164853555) is tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate is COc1cc(N2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)c(NC(C)=O)cc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1.
What is the InChIKey of tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate?
The InChIKey is NBQIAGMGCLBONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O4/c1-23(45)38-29-18-30(40-34-37-13-12-28(39-34)27-22-44(24-10-11-24)31-9-7-6-8-26(27)31)33(47-5)19-32(29)42-16-14-41(15-17-42)25-20-43(21-25)35(46)48-36(2,3)4/h6-9,12-13,18-19,22,24-25H,10-11,14-17,20-21H2,1-5H3,(H,38,45)(H,37,39,40).
What are the key properties of tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 652.80 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 164853555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).