(R)-[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 59295876

IUPAC(R)-[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@H](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)/t22-/m1/s1
InChIKeyZYFSHBDCNQZIMI-JOCHJYFZSA-N
MW517.57 g/mol
LogP2.72
Rot. Bonds7

About (R)-[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

(R)-[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 59295876) has the molecular formula C26H28FN9O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is (R)-[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(R)-[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 CID59295876
Molecular FormulaC26H28FN9O2
Molecular Weight517.57 g/mol
Exact Mass517.23
IUPAC Name(R)-[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@H](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)/t22-/m1/s1
InChIKeyZYFSHBDCNQZIMI-JOCHJYFZSA-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 (R)-[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (R)-[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 (R)-[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 59295876) is (R)-[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 (R)-[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 (R)-[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@H](O)C4CC4)ccc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of (R)-[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-JOCHJYFZSA-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)/t22-/m1/s1.
What are the key properties of (R)-[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?
(R)-[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 (R)-[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 59295876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).