N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine

C33H39N7O2 — CID 171095502

IUPACN-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine
SMILESC=CN(C)c1ccc(Oc2ccc(Nc3ncnc4cnc5c(c34)OCC3CN(C)CCN53)cc2C)cc1C(C)CC
InChIInChI=1S/C33H39N7O2/c1-7-21(3)26-16-25(10-11-28(26)39(6)8-2)42-29-12-9-23(15-22(29)4)37-32-30-27(35-20-36-32)17-34-33-31(30)41-19-24-18-38(5)13-14-40(24)33/h8-12,15-17,20-21,24H,2,7,13-14,18-19H2,1,3-6H3,(H,35,36,37)
InChIKeyIJFKEVNUSGYUJA-UHFFFAOYSA-N
MW565.72 g/mol
LogP6.48
Rot. Bonds8

About N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine

N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine (PubChem CID 171095502) has the molecular formula C33H39N7O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine.

Molecular Properties

Compound NameN-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine
PubChem CID171095502
Molecular FormulaC33H39N7O2
Molecular Weight565.72 g/mol
Exact Mass565.32
IUPAC NameN-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine
SMILESC=CN(C)c1ccc(Oc2ccc(Nc3ncnc4cnc5c(c34)OCC3CN(C)CCN53)cc2C)cc1C(C)CC
InChIInChI=1S/C33H39N7O2/c1-7-21(3)26-16-25(10-11-28(26)39(6)8-2)42-29-12-9-23(15-22(29)4)37-32-30-27(35-20-36-32)17-34-33-31(30)41-19-24-18-38(5)13-14-40(24)33/h8-12,15-17,20-21,24H,2,7,13-14,18-19H2,1,3-6H3,(H,35,36,37)
InChIKeyIJFKEVNUSGYUJA-UHFFFAOYSA-N
XLogP6.48
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine with MolForge

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Related Compounds

N-[4-[[4-butan-2-yl-5-[ethenyl(methyl)amino]-2-pyridinyl]oxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171094650
4-N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-N-methyl-5-piperidin-4-yloxypyrido[3,4-d]pyrimidine-4,6-diamine
CID 171095038
N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 171094483
(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one
CID 171094707
1-[12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]prop-2-en-1-one
CID 171094761
tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate
CID 171095198
5-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095475
N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol
CID 162428875
1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 156821217
[[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde
CID 171095176
(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095520
N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-17-oxa-4,6,11-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8-pentaen-3-amine
CID 171095572

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine?
The IUPAC name of N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine (CID 171095502) is N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine.
What is the SMILES notation for N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine?
The canonical SMILES for N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine is C=CN(C)c1ccc(Oc2ccc(Nc3ncnc4cnc5c(c34)OCC3CN(C)CCN53)cc2C)cc1C(C)CC.
What is the InChIKey of N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine?
The InChIKey is IJFKEVNUSGYUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O2/c1-7-21(3)26-16-25(10-11-28(26)39(6)8-2)42-29-12-9-23(15-22(29)4)37-32-30-27(35-20-36-32)17-34-33-31(30)41-19-24-18-38(5)13-14-40(24)33/h8-12,15-17,20-21,24H,2,7,13-14,18-19H2,1,3-6H3,(H,35,36,37).
What are the key properties of N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine?
N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine has a molecular weight of 565.72 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine is sourced from PubChem (CID 171095502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).