N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen

C24H29F2N7O — CID 159284171

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
SMILESC[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCC2CCCNC2)n1)c1ccc(F)cc1F.[H][H].[H][H]
InChIInChI=1S/C24H25F2N7O.2H2/c1-15(18-6-5-17(25)10-20(18)26)30-22-11-21(19-13-29-33-9-3-8-28-23(19)33)31-24(32-22)34-14-16-4-2-7-27-12-16;;/h3,5-6,8-11,13,15-16,27H,2,4,7,12,14H2,1H3,(H,30,31,32);2*1H/t15-,16?;;/m0../s1
InChIKeyKZHJPGIUWPSHRT-ZUSWOZOKSA-N
MW469.54 g/mol
LogP4.51
Rot. Bonds7

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen (PubChem CID 159284171) has the molecular formula C24H29F2N7O and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
PubChem CID159284171
Molecular FormulaC24H29F2N7O
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
SMILESC[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCC2CCCNC2)n1)c1ccc(F)cc1F.[H][H].[H][H]
InChIInChI=1S/C24H25F2N7O.2H2/c1-15(18-6-5-17(25)10-20(18)26)30-22-11-21(19-13-29-33-9-3-8-28-23(19)33)31-24(32-22)34-14-16-4-2-7-27-12-16;;/h3,5-6,8-11,13,15-16,27H,2,4,7,12,14H2,1H3,(H,30,31,32);2*1H/t15-,16?;;/m0../s1
InChIKeyKZHJPGIUWPSHRT-ZUSWOZOKSA-N
XLogP4.51
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen (CID 159284171) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen is C[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCC2CCCNC2)n1)c1ccc(F)cc1F.[H][H].[H][H].
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?
The InChIKey is KZHJPGIUWPSHRT-ZUSWOZOKSA-N. The full InChI is InChI=1S/C24H25F2N7O.2H2/c1-15(18-6-5-17(25)10-20(18)26)30-22-11-21(19-13-29-33-9-3-8-28-23(19)33)31-24(32-22)34-14-16-4-2-7-27-12-16;;/h3,5-6,8-11,13,15-16,27H,2,4,7,12,14H2,1H3,(H,30,31,32);2*1H/t15-,16?;;/m0../s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 469.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 159284171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).