10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C28H28FN11O — CID 59295814

IUPAC10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1nc(-c2ccc(F)c(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccccn6)nc54)CC3)c2)c(C)o1
InChIInChI=1S/C28H28FN11O/c1-17-24(33-18(2)41-17)19-6-7-21(29)23(15-19)38-12-9-37(10-13-38)11-14-39-26-20(16-32-39)27-34-25(22-5-3-4-8-31-22)36-40(27)28(30)35-26/h3-8,15-16H,9-14H2,1-2H3,(H2,30,35)
InChIKeyUJBZXBOOHKBKSR-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.35
Rot. Bonds6

About 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 59295814) has the molecular formula C28H28FN11O and a molecular weight of 553.61 g/mol. Its IUPAC name is 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID59295814
Molecular FormulaC28H28FN11O
Molecular Weight553.61 g/mol
Exact Mass553.25
IUPAC Name10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1nc(-c2ccc(F)c(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccccn6)nc54)CC3)c2)c(C)o1
InChIInChI=1S/C28H28FN11O/c1-17-24(33-18(2)41-17)19-6-7-21(29)23(15-19)38-12-9-37(10-13-38)11-14-39-26-20(16-32-39)27-34-25(22-5-3-4-8-31-22)36-40(27)28(30)35-26/h3-8,15-16H,9-14H2,1-2H3,(H2,30,35)
InChIKeyUJBZXBOOHKBKSR-UHFFFAOYSA-N
XLogP3.35
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 59295814) is 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Cc1nc(-c2ccc(F)c(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccccn6)nc54)CC3)c2)c(C)o1.
What is the InChIKey of 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is UJBZXBOOHKBKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN11O/c1-17-24(33-18(2)41-17)19-6-7-21(29)23(15-19)38-12-9-37(10-13-38)11-14-39-26-20(16-32-39)27-34-25(22-5-3-4-8-31-22)36-40(27)28(30)35-26/h3-8,15-16H,9-14H2,1-2H3,(H2,30,35).
What are the key properties of 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 553.61 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-[5-(2,5-dimethyl-1,3-oxazol-4-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 59295814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).