(3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride

C25H31ClF2N8O2 — CID 70011521

IUPAC(3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride
SMILESCc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2C[C@@H](O)[C@H](O)C2)nc(N)n1.Cl
InChIInChI=1S/C25H30F2N8O2.ClH/c1-16-17(3-2-4-32-5-7-33(8-6-32)20-10-18(26)9-19(27)11-20)13-29-35(16)24-12-23(30-25(28)31-24)34-14-21(36)22(37)15-34;/h2-3,9-13,21-22,36-37H,4-8,14-15H2,1H3,(H2,28,30,31);1H/t21-,22-;/m1./s1
InChIKeyCEOFNDMUUMCRGF-HLUKFBSCSA-N
MW549.03 g/mol
LogP1.63
Rot. Bonds6

About (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride

(3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride (PubChem CID 70011521) has the molecular formula C25H31ClF2N8O2 and a molecular weight of 549.03 g/mol. Its IUPAC name is (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride
PubChem CID70011521
Molecular FormulaC25H31ClF2N8O2
Molecular Weight549.03 g/mol
Exact Mass548.22
IUPAC Name(3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride
SMILESCc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2C[C@@H](O)[C@H](O)C2)nc(N)n1.Cl
InChIInChI=1S/C25H30F2N8O2.ClH/c1-16-17(3-2-4-32-5-7-33(8-6-32)20-10-18(26)9-19(27)11-20)13-29-35(16)24-12-23(30-25(28)31-24)34-14-21(36)22(37)15-34;/h2-3,9-13,21-22,36-37H,4-8,14-15H2,1H3,(H2,28,30,31);1H/t21-,22-;/m1./s1
InChIKeyCEOFNDMUUMCRGF-HLUKFBSCSA-N
XLogP1.63
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;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 (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride (CID 70011521) is (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride is Cc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2C[C@@H](O)[C@H](O)C2)nc(N)n1.Cl.
What is the InChIKey of (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride?
The InChIKey is CEOFNDMUUMCRGF-HLUKFBSCSA-N. The full InChI is InChI=1S/C25H30F2N8O2.ClH/c1-16-17(3-2-4-32-5-7-33(8-6-32)20-10-18(26)9-19(27)11-20)13-29-35(16)24-12-23(30-25(28)31-24)34-14-21(36)22(37)15-34;/h2-3,9-13,21-22,36-37H,4-8,14-15H2,1H3,(H2,28,30,31);1H/t21-,22-;/m1./s1.
What are the key properties of (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride?
(3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride has a molecular weight of 549.03 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 70011521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).