N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine

C27H31N5O — CID 156686073

IUPACN-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCC1(C)CC(Oc2cccc(Nc3ncc4c(n3)-c3ccccc3C=NC4)c2)CC(C)(C)N1
InChIInChI=1S/C27H31N5O/c1-26(2)13-22(14-27(3,4)32-26)33-21-10-7-9-20(12-21)30-25-29-17-19-16-28-15-18-8-5-6-11-23(18)24(19)31-25/h5-12,15,17,22,32H,13-14,16H2,1-4H3,(H,29,30,31)
InChIKeyHWZKUUVOGGYAMA-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.51
Rot. Bonds4

About N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine

N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 156686073) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

Compound NameN-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
PubChem CID156686073
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCC1(C)CC(Oc2cccc(Nc3ncc4c(n3)-c3ccccc3C=NC4)c2)CC(C)(C)N1
InChIInChI=1S/C27H31N5O/c1-26(2)13-22(14-27(3,4)32-26)33-21-10-7-9-20(12-21)30-25-29-17-19-16-28-15-18-8-5-6-11-23(18)24(19)31-25/h5-12,15,17,22,32H,13-14,16H2,1-4H3,(H,29,30,31)
InChIKeyHWZKUUVOGGYAMA-UHFFFAOYSA-N
XLogP5.51
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686034
N-(5-methyl-1H-pyrazol-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686090
2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine
CID 156686075
[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone
CID 156686081
2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 158241259
N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide
CID 57163912
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)phenol
CID 59262900
9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
CID 11405920
[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate
CID 87395572
N-(2-methyl-1H-inden-5-yl)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 157222458

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The IUPAC name of N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 156686073) is N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine.
What is the SMILES notation for N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The canonical SMILES for N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine is CC1(C)CC(Oc2cccc(Nc3ncc4c(n3)-c3ccccc3C=NC4)c2)CC(C)(C)N1.
What is the InChIKey of N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The InChIKey is HWZKUUVOGGYAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-26(2)13-22(14-27(3,4)32-26)33-21-10-7-9-20(12-21)30-25-29-17-19-16-28-15-18-8-5-6-11-23(18)24(19)31-25/h5-12,15,17,22,32H,13-14,16H2,1-4H3,(H,29,30,31).
What are the key properties of N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 441.58 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 156686073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).