tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate

C34H38N8O3 — CID 70127239

IUPACtert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate
SMILESCC(Nc1nccc(-n2cnc3cc(NC(=O)OC(C)(C)C)ccc32)n1)C1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIInChI=1S/C34H38N8O3/c1-22(24-11-8-18-41(20-24)32(43)39-27-13-7-10-23-9-5-6-12-26(23)27)37-31-35-17-16-30(40-31)42-21-36-28-19-25(14-15-29(28)42)38-33(44)45-34(2,3)4/h5-7,9-10,12-17,19,21-22,24H,8,11,18,20H2,1-4H3,(H,38,44)(H,39,43)(H,35,37,40)
InChIKeyIIAGQIUIEHQSPY-UHFFFAOYSA-N
MW606.73 g/mol
LogP7.06
Rot. Bonds6

About tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate

tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate (PubChem CID 70127239) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate
PubChem CID70127239
Molecular FormulaC34H38N8O3
Molecular Weight606.73 g/mol
Exact Mass606.31
IUPAC Nametert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate
SMILESCC(Nc1nccc(-n2cnc3cc(NC(=O)OC(C)(C)C)ccc32)n1)C1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIInChI=1S/C34H38N8O3/c1-22(24-11-8-18-41(20-24)32(43)39-27-13-7-10-23-9-5-6-12-26(23)27)37-31-35-17-16-30(40-31)42-21-36-28-19-25(14-15-29(28)42)38-33(44)45-34(2,3)4/h5-7,9-10,12-17,19,21-22,24H,8,11,18,20H2,1-4H3,(H,38,44)(H,39,43)(H,35,37,40)
InChIKeyIIAGQIUIEHQSPY-UHFFFAOYSA-N
XLogP7.06
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate (CID 70127239) is tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate is CC(Nc1nccc(-n2cnc3cc(NC(=O)OC(C)(C)C)ccc32)n1)C1CCCN(C(=O)Nc2cccc3ccccc23)C1.
What is the InChIKey of tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate?
The InChIKey is IIAGQIUIEHQSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-22(24-11-8-18-41(20-24)32(43)39-27-13-7-10-23-9-5-6-12-26(23)27)37-31-35-17-16-30(40-31)42-21-36-28-19-25(14-15-29(28)42)38-33(44)45-34(2,3)4/h5-7,9-10,12-17,19,21-22,24H,8,11,18,20H2,1-4H3,(H,38,44)(H,39,43)(H,35,37,40).
What are the key properties of tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate?
tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate has a molecular weight of 606.73 g/mol, XLogP of 7.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate is sourced from PubChem (CID 70127239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).