(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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

C27H26N8O2 — CID 171095297

IUPAC(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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
SMILESCc1cc(Nc2ncnc3cc4c(nc23)N2CCNC[C@H]2CO4)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C27H26N8O2/c1-16-9-17(3-6-23(16)37-19-4-5-22-20(10-19)31-15-34(22)2)32-26-25-21(29-14-30-26)11-24-27(33-25)35-8-7-28-12-18(35)13-36-24/h3-6,9-11,14-15,18,28H,7-8,12-13H2,1-2H3,(H,29,30,32)/t18-/m0/s1
InChIKeyDSZZRSJWHKTAMI-SFHVURJKSA-N
MW494.56 g/mol
LogP3.93
Rot. Bonds4

About (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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

(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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 (PubChem CID 171095297) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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.

Molecular Properties

Compound Name(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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
PubChem CID171095297
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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
SMILESCc1cc(Nc2ncnc3cc4c(nc23)N2CCNC[C@H]2CO4)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C27H26N8O2/c1-16-9-17(3-6-23(16)37-19-4-5-22-20(10-19)31-15-34(22)2)32-26-25-21(29-14-30-26)11-24-27(33-25)35-8-7-28-12-18(35)13-36-24/h3-6,9-11,14-15,18,28H,7-8,12-13H2,1-2H3,(H,29,30,32)/t18-/m0/s1
InChIKeyDSZZRSJWHKTAMI-SFHVURJKSA-N
XLogP3.93
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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 with MolForge

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Related Compounds

(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-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 169133502
6-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 162429093
6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318571
(15S)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-17-oxa-4,6,9,11-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 171095372
(1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol
CID 167318825
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
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 171095212
11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine
CID 171094971
6-N-methoxy-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318715
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838
6-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318559

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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?
The IUPAC name of (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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 171095297) is (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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.
What is the SMILES notation for (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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?
The canonical SMILES for (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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 is Cc1cc(Nc2ncnc3cc4c(nc23)N2CCNC[C@H]2CO4)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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?
The InChIKey is DSZZRSJWHKTAMI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-16-9-17(3-6-23(16)37-19-4-5-22-20(10-19)31-15-34(22)2)32-26-25-21(29-14-30-26)11-24-27(33-25)35-8-7-28-12-18(35)13-36-24/h3-6,9-11,14-15,18,28H,7-8,12-13H2,1-2H3,(H,29,30,32)/t18-/m0/s1.
What are the key properties of (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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?
(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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 has a molecular weight of 494.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-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 is sourced from PubChem (CID 171095297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).