[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol

C26H28FN9O2 — CID 11519187

IUPAC[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol
SMILESNc1nc2c(cnn2CCN2CCN(c3cc(C(O)C4CC4)ccc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H28FN9O2/c27-19-6-5-17(22(37)16-3-4-16)14-20(19)34-10-7-33(8-11-34)9-12-35-24-18(15-29-35)25-30-23(21-2-1-13-38-21)32-36(25)26(28)31-24/h1-2,5-6,13-16,22,37H,3-4,7-12H2,(H2,28,31)
InChIKeyZYFSHBDCNQZIMI-UHFFFAOYSA-N
MW517.57 g/mol
LogP2.72
Rot. Bonds7

About [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol

[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol (PubChem CID 11519187) has the molecular formula C26H28FN9O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol.

Molecular Properties

Compound Name[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol
PubChem CID11519187
Molecular FormulaC26H28FN9O2
Molecular Weight517.57 g/mol
Exact Mass517.23
IUPAC Name[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol
SMILESNc1nc2c(cnn2CCN2CCN(c3cc(C(O)C4CC4)ccc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H28FN9O2/c27-19-6-5-17(22(37)16-3-4-16)14-20(19)34-10-7-33(8-11-34)9-12-35-24-18(15-29-35)25-30-23(21-2-1-13-38-21)32-36(25)26(28)31-24/h1-2,5-6,13-16,22,37H,3-4,7-12H2,(H2,28,31)
InChIKeyZYFSHBDCNQZIMI-UHFFFAOYSA-N
XLogP2.72
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol?
The IUPAC name of [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol (CID 11519187) is [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol.
What is the SMILES notation for [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol?
The canonical SMILES for [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol is Nc1nc2c(cnn2CCN2CCN(c3cc(C(O)C4CC4)ccc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol?
The InChIKey is ZYFSHBDCNQZIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9O2/c27-19-6-5-17(22(37)16-3-4-16)14-20(19)34-10-7-33(8-11-34)9-12-35-24-18(15-29-35)25-30-23(21-2-1-13-38-21)32-36(25)26(28)31-24/h1-2,5-6,13-16,22,37H,3-4,7-12H2,(H2,28,31).
What are the key properties of [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol?
[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol has a molecular weight of 517.57 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol is sourced from PubChem (CID 11519187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).