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

C25H31ClF2N8O — CID 18520357

IUPAC1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CCC(O)C2)nc(N)n1.Cl
InChIInChI=1S/C25H30F2N8O.ClH/c1-17-18(3-2-5-32-7-9-33(10-8-32)21-12-19(26)11-20(27)13-21)15-29-35(17)24-14-23(30-25(28)31-24)34-6-4-22(36)16-34;/h2-3,11-15,22,36H,4-10,16H2,1H3,(H2,28,30,31);1H/b3-2+;
InChIKeyCVMGSKZSPXLOKS-SQQVDAMQSA-N
MW533.03 g/mol
LogP2.66
Rot. Bonds6

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]pyrrolidin-3-ol;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]pyrrolidin-3-ol;hydrochloride (PubChem CID 18520357) 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]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;hydrochloride
PubChem CID18520357
Molecular FormulaC25H31ClF2N8O
Molecular Weight533.03 g/mol
Exact Mass532.23
IUPAC Name1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CCC(O)C2)nc(N)n1.Cl
InChIInChI=1S/C25H30F2N8O.ClH/c1-17-18(3-2-5-32-7-9-33(10-8-32)21-12-19(26)11-20(27)13-21)15-29-35(17)24-14-23(30-25(28)31-24)34-6-4-22(36)16-34;/h2-3,11-15,22,36H,4-10,16H2,1H3,(H2,28,30,31);1H/b3-2+;
InChIKeyCVMGSKZSPXLOKS-SQQVDAMQSA-N
XLogP2.66
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pyrrolidin-3-ol;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]pyrrolidin-3-ol;hydrochloride (CID 18520357) 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]pyrrolidin-3-ol;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]pyrrolidin-3-ol;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]pyrrolidin-3-ol;hydrochloride is Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CCC(O)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]pyrrolidin-3-ol;hydrochloride?
The InChIKey is CVMGSKZSPXLOKS-SQQVDAMQSA-N. The full InChI is InChI=1S/C25H30F2N8O.ClH/c1-17-18(3-2-5-32-7-9-33(10-8-32)21-12-19(26)11-20(27)13-21)15-29-35(17)24-14-23(30-25(28)31-24)34-6-4-22(36)16-34;/h2-3,11-15,22,36H,4-10,16H2,1H3,(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]pyrrolidin-3-ol;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]pyrrolidin-3-ol;hydrochloride has a molecular weight of 533.03 g/mol, XLogP of 2.66, 6 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]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 18520357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).