7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H30N6O — CID 167869599

IUPAC7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)CN(C(=O)Nc1cnc(N3CCNCC3)nc1)CC2
InChIInChI=1S/C22H30N6O/c1-22(2,3)18-5-4-16-6-9-28(15-17(16)12-18)21(29)26-19-13-24-20(25-14-19)27-10-7-23-8-11-27/h4-5,12-14,23H,6-11,15H2,1-3H3,(H,26,29)
InChIKeyJJGJCUJQEPOPLF-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.77
Rot. Bonds2

About 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 167869599) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID167869599
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)CN(C(=O)Nc1cnc(N3CCNCC3)nc1)CC2
InChIInChI=1S/C22H30N6O/c1-22(2,3)18-5-4-16-6-9-28(15-17(16)12-18)21(29)26-19-13-24-20(25-14-19)27-10-7-23-8-11-27/h4-5,12-14,23H,6-11,15H2,1-3H3,(H,26,29)
InChIKeyJJGJCUJQEPOPLF-UHFFFAOYSA-N
XLogP2.77
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

6-tert-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166237499
2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120977420
4,4-difluoro-3-methyl-N-(2-piperazin-1-ylpyrimidin-5-yl)piperidine-1-carboxamide
CID 128764131
7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110028319
1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 28707370
1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298783
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
N-(2-piperazin-1-ylpyrimidin-5-yl)-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 161311002
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718
4-fluoro-6-methyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indole-2-carboxamide
CID 167758372
2-(4-fluorophenyl)-2-(2-piperazin-1-ylpyrimidin-5-yl)propan-1-ol
CID 118022920
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126793713

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 167869599) is 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)c1ccc2c(c1)CN(C(=O)Nc1cnc(N3CCNCC3)nc1)CC2.
What is the InChIKey of 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JJGJCUJQEPOPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-22(2,3)18-5-4-16-6-9-28(15-17(16)12-18)21(29)26-19-13-24-20(25-14-19)27-10-7-23-8-11-27/h4-5,12-14,23H,6-11,15H2,1-3H3,(H,26,29).
What are the key properties of 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 167869599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).