1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol

C23H27FN6O2 — CID 46865697

IUPAC1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol
SMILESC[C@H](Nc1cc(N2CCC(O)(CO)CC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN6O2/c1-16(17-2-4-18(24)5-3-17)27-20-12-19(30-10-6-23(32,15-31)7-11-30)13-21(28-20)29-22-14-25-8-9-26-22/h2-5,8-9,12-14,16,31-32H,6-7,10-11,15H2,1H3,(H2,26,27,28,29)/t16-/m0/s1
InChIKeyFWNKWBMHUGLMAG-INIZCTEOSA-N
MW438.51 g/mol
LogP3.25
Rot. Bonds7

About 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol

1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol (PubChem CID 46865697) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol
PubChem CID46865697
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol
SMILESC[C@H](Nc1cc(N2CCC(O)(CO)CC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN6O2/c1-16(17-2-4-18(24)5-3-17)27-20-12-19(30-10-6-23(32,15-31)7-11-30)13-21(28-20)29-22-14-25-8-9-26-22/h2-5,8-9,12-14,16,31-32H,6-7,10-11,15H2,1H3,(H2,26,27,28,29)/t16-/m0/s1
InChIKeyFWNKWBMHUGLMAG-INIZCTEOSA-N
XLogP3.25
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol 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 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol (CID 46865697) is 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol is C[C@H](Nc1cc(N2CCC(O)(CO)CC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol?
The InChIKey is FWNKWBMHUGLMAG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-16(17-2-4-18(24)5-3-17)27-20-12-19(30-10-6-23(32,15-31)7-11-30)13-21(28-20)29-22-14-25-8-9-26-22/h2-5,8-9,12-14,16,31-32H,6-7,10-11,15H2,1H3,(H2,26,27,28,29)/t16-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol?
1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol has a molecular weight of 438.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 46865697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).