N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine

C25H27F2N7O — CID 58269004

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
SMILESC[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCC2CCCN(C)C2)n1)c1ccc(F)cc1F
InChIInChI=1S/C25H27F2N7O/c1-16(19-7-6-18(26)11-21(19)27)30-23-12-22(20-13-29-34-10-4-8-28-24(20)34)31-25(32-23)35-15-17-5-3-9-33(2)14-17/h4,6-8,10-13,16-17H,3,5,9,14-15H2,1-2H3,(H,30,31,32)/t16-,17?/m0/s1
InChIKeySVECFDIYEKIPCQ-BHWOMJMDSA-N
MW479.54 g/mol
LogP4.36
Rot. Bonds7

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine (PubChem CID 58269004) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
PubChem CID58269004
Molecular FormulaC25H27F2N7O
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
SMILESC[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCC2CCCN(C)C2)n1)c1ccc(F)cc1F
InChIInChI=1S/C25H27F2N7O/c1-16(19-7-6-18(26)11-21(19)27)30-23-12-22(20-13-29-34-10-4-8-28-24(20)34)31-25(32-23)35-15-17-5-3-9-33(2)14-17/h4,6-8,10-13,16-17H,3,5,9,14-15H2,1-2H3,(H,30,31,32)/t16-,17?/m0/s1
InChIKeySVECFDIYEKIPCQ-BHWOMJMDSA-N
XLogP4.36
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine (CID 58269004) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine is C[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCC2CCCN(C)C2)n1)c1ccc(F)cc1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
The InChIKey is SVECFDIYEKIPCQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H27F2N7O/c1-16(19-7-6-18(26)11-21(19)27)30-23-12-22(20-13-29-34-10-4-8-28-24(20)34)31-25(32-23)35-15-17-5-3-9-33(2)14-17/h4,6-8,10-13,16-17H,3,5,9,14-15H2,1-2H3,(H,30,31,32)/t16-,17?/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine has a molecular weight of 479.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 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-[(1-methylpiperidin-3-yl)methoxy]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 58269004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).