[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride

C21H25ClFN7O — CID 67007234

IUPAC[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(N2CCCC2CO)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C21H24FN7O.ClH/c1-14(15-4-6-16(22)7-5-15)25-21-27-18(26-19-12-23-8-9-24-19)11-20(28-21)29-10-2-3-17(29)13-30;/h4-9,11-12,14,17,30H,2-3,10,13H2,1H3,(H2,24,25,26,27,28);1H/t14-,17?;/m0./s1
InChIKeyLOTDVSOKQOMGRH-CDCITTPHSA-N
MW445.93 g/mol
LogP3.71
Rot. Bonds7

About [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride

[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 67007234) has the molecular formula C21H25ClFN7O and a molecular weight of 445.93 g/mol. Its IUPAC name is [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID67007234
Molecular FormulaC21H25ClFN7O
Molecular Weight445.93 g/mol
Exact Mass445.18
IUPAC Name[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(N2CCCC2CO)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C21H24FN7O.ClH/c1-14(15-4-6-16(22)7-5-15)25-21-27-18(26-19-12-23-8-9-24-19)11-20(28-21)29-10-2-3-17(29)13-30;/h4-9,11-12,14,17,30H,2-3,10,13H2,1H3,(H2,24,25,26,27,28);1H/t14-,17?;/m0./s1
InChIKeyLOTDVSOKQOMGRH-CDCITTPHSA-N
XLogP3.71
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride (CID 67007234) is [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride is C[C@H](Nc1nc(Nc2cnccn2)cc(N2CCCC2CO)n1)c1ccc(F)cc1.Cl.
What is the InChIKey of [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is LOTDVSOKQOMGRH-CDCITTPHSA-N. The full InChI is InChI=1S/C21H24FN7O.ClH/c1-14(15-4-6-16(22)7-5-15)25-21-27-18(26-19-12-23-8-9-24-19)11-20(28-21)29-10-2-3-17(29)13-30;/h4-9,11-12,14,17,30H,2-3,10,13H2,1H3,(H2,24,25,26,27,28);1H/t14-,17?;/m0./s1.
What are the key properties of [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride?
[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 445.93 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 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)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 67007234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).