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

C23H27FN6O — CID 141271548

IUPAC[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol
SMILESC[C@H](Nc1cc(N2CCC(CO)CC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN6O/c1-16(18-2-4-19(24)5-3-18)27-21-12-20(30-10-6-17(15-31)7-11-30)13-22(28-21)29-23-14-25-8-9-26-23/h2-5,8-9,12-14,16-17,31H,6-7,10-11,15H2,1H3,(H2,26,27,28,29)/t16-/m0/s1
InChIKeyBMKNSQXNJJJABP-INIZCTEOSA-N
MW422.51 g/mol
LogP4.14
Rot. Bonds7

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

[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol (PubChem CID 141271548) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol
PubChem CID141271548
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol
SMILESC[C@H](Nc1cc(N2CCC(CO)CC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN6O/c1-16(18-2-4-19(24)5-3-18)27-21-12-20(30-10-6-17(15-31)7-11-30)13-22(28-21)29-23-14-25-8-9-26-23/h2-5,8-9,12-14,16-17,31H,6-7,10-11,15H2,1H3,(H2,26,27,28,29)/t16-/m0/s1
InChIKeyBMKNSQXNJJJABP-INIZCTEOSA-N
XLogP4.14
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol (CID 141271548) is [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol is C[C@H](Nc1cc(N2CCC(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]piperidin-4-yl]methanol?
The InChIKey is BMKNSQXNJJJABP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-16(18-2-4-19(24)5-3-18)27-21-12-20(30-10-6-17(15-31)7-11-30)13-22(28-21)29-23-14-25-8-9-26-23/h2-5,8-9,12-14,16-17,31H,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]piperidin-4-yl]methanol?
[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol has a molecular weight of 422.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]piperidin-4-yl]methanol is sourced from PubChem (CID 141271548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).