[3-[4-[2-(7-amino-4-pyridin-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

C27H29FN10O — CID 59295879

IUPAC[3-[4-[2-(7-amino-4-pyridin-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(-c3ccccn3)nn12
InChIInChI=1S/C27H29FN10O/c28-20-7-6-18(23(39)17-4-5-17)15-22(20)36-12-9-35(10-13-36)11-14-37-25-19(16-31-37)26-32-24(21-3-1-2-8-30-21)34-38(26)27(29)33-25/h1-3,6-8,15-17,23,39H,4-5,9-14H2,(H2,29,33)
InChIKeyNYHDHRKTJJEQOB-UHFFFAOYSA-N
MW528.60 g/mol
LogP2.52
Rot. Bonds7

About [3-[4-[2-(7-amino-4-pyridin-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-pyridin-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 59295879) has the molecular formula C27H29FN10O and a molecular weight of 528.60 g/mol. Its IUPAC name is [3-[4-[2-(7-amino-4-pyridin-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-pyridin-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 CID59295879
Molecular FormulaC27H29FN10O
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name[3-[4-[2-(7-amino-4-pyridin-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(-c3ccccn3)nn12
InChIInChI=1S/C27H29FN10O/c28-20-7-6-18(23(39)17-4-5-17)15-22(20)36-12-9-35(10-13-36)11-14-37-25-19(16-31-37)26-32-24(21-3-1-2-8-30-21)34-38(26)27(29)33-25/h1-3,6-8,15-17,23,39H,4-5,9-14H2,(H2,29,33)
InChIKeyNYHDHRKTJJEQOB-UHFFFAOYSA-N
XLogP2.52
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [3-[4-[2-(7-amino-4-pyridin-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-pyridin-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-pyridin-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 59295879) is [3-[4-[2-(7-amino-4-pyridin-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-pyridin-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-pyridin-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(-c3ccccn3)nn12.
What is the InChIKey of [3-[4-[2-(7-amino-4-pyridin-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 NYHDHRKTJJEQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN10O/c28-20-7-6-18(23(39)17-4-5-17)15-22(20)36-12-9-35(10-13-36)11-14-37-25-19(16-31-37)26-32-24(21-3-1-2-8-30-21)34-38(26)27(29)33-25/h1-3,6-8,15-17,23,39H,4-5,9-14H2,(H2,29,33).
What are the key properties of [3-[4-[2-(7-amino-4-pyridin-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-pyridin-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 528.60 g/mol, XLogP of 2.52, 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-pyridin-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 59295879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).