[1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride

C25H31ClF2N8O — CID 18520382

IUPAC[1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CC(CO)C2)nc(N)n1.Cl
InChIInChI=1S/C25H30F2N8O.ClH/c1-17-19(3-2-4-32-5-7-33(8-6-32)22-10-20(26)9-21(27)11-22)13-29-35(17)24-12-23(30-25(28)31-24)34-14-18(15-34)16-36;/h2-3,9-13,18,36H,4-8,14-16H2,1H3,(H2,28,30,31);1H/b3-2+;
InChIKeyOZTOZUAVULYRER-SQQVDAMQSA-N
MW533.03 g/mol
LogP2.52
Rot. Bonds7

About [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride

[1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride (PubChem CID 18520382) has the molecular formula C25H31ClF2N8O and a molecular weight of 533.03 g/mol. Its IUPAC name is [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride
PubChem CID18520382
Molecular FormulaC25H31ClF2N8O
Molecular Weight533.03 g/mol
Exact Mass532.23
IUPAC Name[1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CC(CO)C2)nc(N)n1.Cl
InChIInChI=1S/C25H30F2N8O.ClH/c1-17-19(3-2-4-32-5-7-33(8-6-32)22-10-20(26)9-21(27)11-22)13-29-35(17)24-12-23(30-25(28)31-24)34-14-18(15-34)16-36;/h2-3,9-13,18,36H,4-8,14-16H2,1H3,(H2,28,30,31);1H/b3-2+;
InChIKeyOZTOZUAVULYRER-SQQVDAMQSA-N
XLogP2.52
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride?
The IUPAC name of [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride (CID 18520382) is [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride.
What is the SMILES notation for [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride?
The canonical SMILES for [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride is Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CC(CO)C2)nc(N)n1.Cl.
What is the InChIKey of [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride?
The InChIKey is OZTOZUAVULYRER-SQQVDAMQSA-N. The full InChI is InChI=1S/C25H30F2N8O.ClH/c1-17-19(3-2-4-32-5-7-33(8-6-32)22-10-20(26)9-21(27)11-22)13-29-35(17)24-12-23(30-25(28)31-24)34-14-18(15-34)16-36;/h2-3,9-13,18,36H,4-8,14-16H2,1H3,(H2,28,30,31);1H/b3-2+;.
What are the key properties of [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride?
[1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride has a molecular weight of 533.03 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride is sourced from PubChem (CID 18520382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).