4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide

C27H27N7O2 — CID 169265881

IUPAC4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CC6CC5CO6)ncc4c3)n2)cc1
InChIInChI=1S/C27H27N7O2/c1-16(2)30-25(35)17-3-6-20(7-4-17)31-26-28-10-9-24(32-26)18-5-8-23-19(11-18)13-29-27(33-23)34-14-22-12-21(34)15-36-22/h3-11,13,16,21-22H,12,14-15H2,1-2H3,(H,30,35)(H,28,31,32)
InChIKeyUHJMKAOLNBZMFO-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.95
Rot. Bonds6

About 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide

4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide (PubChem CID 169265881) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
PubChem CID169265881
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CC6CC5CO6)ncc4c3)n2)cc1
InChIInChI=1S/C27H27N7O2/c1-16(2)30-25(35)17-3-6-20(7-4-17)31-26-28-10-9-24(32-26)18-5-8-23-19(11-18)13-29-27(33-23)34-14-22-12-21(34)15-36-22/h3-11,13,16,21-22H,12,14-15H2,1-2H3,(H,30,35)(H,28,31,32)
InChIKeyUHJMKAOLNBZMFO-UHFFFAOYSA-N
XLogP3.95
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 142145525
[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 169265972
N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68984822
N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine
CID 68983725
N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 123993601
3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 117078568
N-propan-2-yl-4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzamide
CID 10221937
N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086
2,3-dimethyl-N-[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-6-amine
CID 169265970
N-methyl-5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyridine-2-carboxamide
CID 68983580
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]acetamide
CID 68989580
2-methyl-3-[2-[4-(propan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]benzamide
CID 68870589

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide (CID 169265881) is 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CC6CC5CO6)ncc4c3)n2)cc1.
What is the InChIKey of 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The InChIKey is UHJMKAOLNBZMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-16(2)30-25(35)17-3-6-20(7-4-17)31-26-28-10-9-24(32-26)18-5-8-23-19(11-18)13-29-27(33-23)34-14-22-12-21(34)15-36-22/h3-11,13,16,21-22H,12,14-15H2,1-2H3,(H,30,35)(H,28,31,32).
What are the key properties of 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide has a molecular weight of 481.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 169265881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).