(3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol

C26H32F2N8O2 — CID 59069711

IUPAC(3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)C[C@H]2C)cnn1-c1cc(N2C[C@H](O)[C@@H](O)C2)nc(N)n1
InChIInChI=1S/C26H32F2N8O2/c1-16-13-34(21-9-19(27)8-20(28)10-21)7-6-33(16)5-3-4-18-12-30-36(17(18)2)25-11-24(31-26(29)32-25)35-14-22(37)23(38)15-35/h3-4,8-12,16,22-23,37-38H,5-7,13-15H2,1-2H3,(H2,29,31,32)/b4-3+/t16-,22+,23+/m1/s1
InChIKeyTWJQOVCOIALGKF-JJPQIQSPSA-N
MW526.59 g/mol
LogP1.60
Rot. Bonds6

About (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol

(3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol (PubChem CID 59069711) has the molecular formula C26H32F2N8O2 and a molecular weight of 526.59 g/mol. Its IUPAC name is (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
PubChem CID59069711
Molecular FormulaC26H32F2N8O2
Molecular Weight526.59 g/mol
Exact Mass526.26
IUPAC Name(3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)C[C@H]2C)cnn1-c1cc(N2C[C@H](O)[C@@H](O)C2)nc(N)n1
InChIInChI=1S/C26H32F2N8O2/c1-16-13-34(21-9-19(27)8-20(28)10-21)7-6-33(16)5-3-4-18-12-30-36(17(18)2)25-11-24(31-26(29)32-25)35-14-22(37)23(38)15-35/h3-4,8-12,16,22-23,37-38H,5-7,13-15H2,1-2H3,(H2,29,31,32)/b4-3+/t16-,22+,23+/m1/s1
InChIKeyTWJQOVCOIALGKF-JJPQIQSPSA-N
XLogP1.60
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol with MolForge

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Related Compounds

(3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 59069723
(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
1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride
CID 70011519
(3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol
CID 70012330
(3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-ol;hydrochloride
CID 70012537
[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
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
1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-ethylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol
CID 18520368
1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride
CID 160814312
N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride
CID 18520405
[(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70010109
1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol
CID 18520396

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol (CID 59069711) is (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol is Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)C[C@H]2C)cnn1-c1cc(N2C[C@H](O)[C@@H](O)C2)nc(N)n1.
What is the InChIKey of (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol?
The InChIKey is TWJQOVCOIALGKF-JJPQIQSPSA-N. The full InChI is InChI=1S/C26H32F2N8O2/c1-16-13-34(21-9-19(27)8-20(28)10-21)7-6-33(16)5-3-4-18-12-30-36(17(18)2)25-11-24(31-26(29)32-25)35-14-22(37)23(38)15-35/h3-4,8-12,16,22-23,37-38H,5-7,13-15H2,1-2H3,(H2,29,31,32)/b4-3+/t16-,22+,23+/m1/s1.
What are the key properties of (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol?
(3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol has a molecular weight of 526.59 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 59069711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).