N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide

C27H32N6O — CID 69284544

IUPACN-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide
SMILESCC(C)(C)NC1CCC(NC(=O)CNc2ncnc3ccc(-c4ccc(C#N)cc4)cc23)CC1
InChIInChI=1S/C27H32N6O/c1-27(2,3)33-22-11-9-21(10-12-22)32-25(34)16-29-26-23-14-20(8-13-24(23)30-17-31-26)19-6-4-18(15-28)5-7-19/h4-8,13-14,17,21-22,33H,9-12,16H2,1-3H3,(H,32,34)(H,29,30,31)
InChIKeyOMVNUEYLJXECMP-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.40
Rot. Bonds6

About N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide

N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide (PubChem CID 69284544) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide
PubChem CID69284544
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC NameN-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide
SMILESCC(C)(C)NC1CCC(NC(=O)CNc2ncnc3ccc(-c4ccc(C#N)cc4)cc23)CC1
InChIInChI=1S/C27H32N6O/c1-27(2,3)33-22-11-9-21(10-12-22)32-25(34)16-29-26-23-14-20(8-13-24(23)30-17-31-26)19-6-4-18(15-28)5-7-19/h4-8,13-14,17,21-22,33H,9-12,16H2,1-3H3,(H,32,34)(H,29,30,31)
InChIKeyOMVNUEYLJXECMP-UHFFFAOYSA-N
XLogP4.40
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide (CID 69284544) is N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide is CC(C)(C)NC1CCC(NC(=O)CNc2ncnc3ccc(-c4ccc(C#N)cc4)cc23)CC1.
What is the InChIKey of N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is OMVNUEYLJXECMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-27(2,3)33-22-11-9-21(10-12-22)32-25(34)16-29-26-23-14-20(8-13-24(23)30-17-31-26)19-6-4-18(15-28)5-7-19/h4-8,13-14,17,21-22,33H,9-12,16H2,1-3H3,(H,32,34)(H,29,30,31).
What are the key properties of N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide?
N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 456.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylamino)cyclohexyl]-2-[[6-(4-cyanophenyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 69284544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).