ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine

C34H33N7O — CID 157043067

IUPACethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
SMILESCC.c1cc(Nc2ccnc3ccc(N4CC5(COC5)C4)cc23)cc(-c2nc3ccc(Nc4ccncc4)cc3[nH]2)c1
InChIInChI=1S/C32H27N7O.C2H6/c1-2-21(31-37-29-6-4-24(15-30(29)38-31)35-22-8-11-33-12-9-22)14-23(3-1)36-28-10-13-34-27-7-5-25(16-26(27)28)39-17-32(18-39)19-40-20-32;1-2/h1-16H,17-20H2,(H,33,35)(H,34,36)(H,37,38);1-2H3
InChIKeyQXMMMFXLSQKDLR-UHFFFAOYSA-N
MW555.69 g/mol
LogP7.52
Rot. Bonds6

About ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine

ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine (PubChem CID 157043067) has the molecular formula C34H33N7O and a molecular weight of 555.69 g/mol. Its IUPAC name is ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine.

Molecular Properties

Compound Nameethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
PubChem CID157043067
Molecular FormulaC34H33N7O
Molecular Weight555.69 g/mol
Exact Mass555.27
IUPAC Nameethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
SMILESCC.c1cc(Nc2ccnc3ccc(N4CC5(COC5)C4)cc23)cc(-c2nc3ccc(Nc4ccncc4)cc3[nH]2)c1
InChIInChI=1S/C32H27N7O.C2H6/c1-2-21(31-37-29-6-4-24(15-30(29)38-31)35-22-8-11-33-12-9-22)14-23(3-1)36-28-10-13-34-27-7-5-25(16-26(27)28)39-17-32(18-39)19-40-20-32;1-2/h1-16H,17-20H2,(H,33,35)(H,34,36)(H,37,38);1-2H3
InChIKeyQXMMMFXLSQKDLR-UHFFFAOYSA-N
XLogP7.52
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine
CID 166833035
6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043799
6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043355
6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]quinolin-4-amine;ethane
CID 157044146
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]quinolin-4-amine
CID 118710885
4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid
CID 157043847
N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine
CID 170228324
4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine
CID 126649657
4-[4-[6-(pyridin-4-ylamino)-1H-imidazo[4,5-b]pyridin-2-yl]anilino]quinoline-6-carbonitrile
CID 157043317
N-[5-[5-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine
CID 169055322
N-[4-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-morpholin-4-ylquinolin-4-amine
CID 170229024
3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol
CID 11611254

Frequently Asked Questions

What is the IUPAC name of ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?
The IUPAC name of ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine (CID 157043067) is ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine.
What is the SMILES notation for ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?
The canonical SMILES for ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine is CC.c1cc(Nc2ccnc3ccc(N4CC5(COC5)C4)cc23)cc(-c2nc3ccc(Nc4ccncc4)cc3[nH]2)c1.
What is the InChIKey of ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?
The InChIKey is QXMMMFXLSQKDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O.C2H6/c1-2-21(31-37-29-6-4-24(15-30(29)38-31)35-22-8-11-33-12-9-22)14-23(3-1)36-28-10-13-34-27-7-5-25(16-26(27)28)39-17-32(18-39)19-40-20-32;1-2/h1-16H,17-20H2,(H,33,35)(H,34,36)(H,37,38);1-2H3.
What are the key properties of ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?
ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine has a molecular weight of 555.69 g/mol, XLogP of 7.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine is sourced from PubChem (CID 157043067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).