3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol

C20H22FN5O2 — CID 56599796

IUPAC3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol
SMILESC[C@H](Nc1cc(OCCCO)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2/c1-14(15-3-5-16(21)6-4-15)24-18-11-17(28-10-2-9-27)12-19(25-18)26-20-13-22-7-8-23-20/h3-8,11-14,27H,2,9-10H2,1H3,(H2,23,24,25,26)/t14-/m0/s1
InChIKeyMWANIAUYESSNQX-AWEZNQCLSA-N
MW383.43 g/mol
LogP3.69
Rot. Bonds9

About 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol

3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol (PubChem CID 56599796) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol
PubChem CID56599796
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol
SMILESC[C@H](Nc1cc(OCCCO)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2/c1-14(15-3-5-16(21)6-4-15)24-18-11-17(28-10-2-9-27)12-19(25-18)26-20-13-22-7-8-23-20/h3-8,11-14,27H,2,9-10H2,1H3,(H2,23,24,25,26)/t14-/m0/s1
InChIKeyMWANIAUYESSNQX-AWEZNQCLSA-N
XLogP3.69
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol?
The IUPAC name of 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol (CID 56599796) is 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol?
The canonical SMILES for 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol is C[C@H](Nc1cc(OCCCO)cc(Nc2cnccn2)n1)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol?
The InChIKey is MWANIAUYESSNQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-14(15-3-5-16(21)6-4-15)24-18-11-17(28-10-2-9-27)12-19(25-18)26-20-13-22-7-8-23-20/h3-8,11-14,27H,2,9-10H2,1H3,(H2,23,24,25,26)/t14-/m0/s1.
What are the key properties of 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol?
3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol has a molecular weight of 383.43 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]propan-1-ol is sourced from PubChem (CID 56599796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).