tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate

C26H29ClN6O4 — CID 144985806

IUPACtert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate
SMILESC=C/C(C)=C\C1=C(C)CCC12NC(=O)c1c(Cl)cc(Nc3cc(NC(=O)OC(C)(C)C)ncn3)c(=O)n12
InChIInChI=1S/C26H29ClN6O4/c1-7-14(2)10-16-15(3)8-9-26(16)32-22(34)21-17(27)11-18(23(35)33(21)26)30-19-12-20(29-13-28-19)31-24(36)37-25(4,5)6/h7,10-13H,1,8-9H2,2-6H3,(H,32,34)(H2,28,29,30,31,36)/b14-10-
InChIKeyLROCABBVNNXUNF-UVTDQMKNSA-N
MW525.01 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate

tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate (PubChem CID 144985806) has the molecular formula C26H29ClN6O4 and a molecular weight of 525.01 g/mol. Its IUPAC name is tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate
PubChem CID144985806
Molecular FormulaC26H29ClN6O4
Molecular Weight525.01 g/mol
Exact Mass524.19
IUPAC Nametert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate
SMILESC=C/C(C)=C\C1=C(C)CCC12NC(=O)c1c(Cl)cc(Nc3cc(NC(=O)OC(C)(C)C)ncn3)c(=O)n12
InChIInChI=1S/C26H29ClN6O4/c1-7-14(2)10-16-15(3)8-9-26(16)32-22(34)21-17(27)11-18(23(35)33(21)26)30-19-12-20(29-13-28-19)31-24(36)37-25(4,5)6/h7,10-13H,1,8-9H2,2-6H3,(H,32,34)(H2,28,29,30,31,36)/b14-10-
InChIKeyLROCABBVNNXUNF-UVTDQMKNSA-N
XLogP5.02
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate (CID 144985806) is tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate is C=C/C(C)=C\C1=C(C)CCC12NC(=O)c1c(Cl)cc(Nc3cc(NC(=O)OC(C)(C)C)ncn3)c(=O)n12.
What is the InChIKey of tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate?
The InChIKey is LROCABBVNNXUNF-UVTDQMKNSA-N. The full InChI is InChI=1S/C26H29ClN6O4/c1-7-14(2)10-16-15(3)8-9-26(16)32-22(34)21-17(27)11-18(23(35)33(21)26)30-19-12-20(29-13-28-19)31-24(36)37-25(4,5)6/h7,10-13H,1,8-9H2,2-6H3,(H,32,34)(H2,28,29,30,31,36)/b14-10-.
What are the key properties of tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate?
tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate has a molecular weight of 525.01 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[8-chloro-1'-methyl-2'-[(1Z)-2-methylbuta-1,3-dienyl]-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclopentene]-6-yl]amino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 144985806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).