2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine

C25H30F2N8 — CID 18520575

IUPAC2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1nc(N)cc(N2CCCC2)n1
InChIInChI=1S/C25H30F2N8/c1-18-19(17-29-35(18)25-30-23(28)16-24(31-25)34-7-2-3-8-34)5-4-6-32-9-11-33(12-10-32)22-14-20(26)13-21(27)15-22/h4-5,13-17H,2-3,6-12H2,1H3,(H2,28,30,31)/b5-4+
InChIKeyUXDATYMDSJJHRJ-SNAWJCMRSA-N
MW480.57 g/mol
LogP3.27
Rot. Bonds6

About 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine

2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 18520575) has the molecular formula C25H30F2N8 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID18520575
Molecular FormulaC25H30F2N8
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1nc(N)cc(N2CCCC2)n1
InChIInChI=1S/C25H30F2N8/c1-18-19(17-29-35(18)25-30-23(28)16-24(31-25)34-7-2-3-8-34)5-4-6-32-9-11-33(12-10-32)22-14-20(26)13-21(27)15-22/h4-5,13-17H,2-3,6-12H2,1H3,(H2,28,30,31)/b5-4+
InChIKeyUXDATYMDSJJHRJ-SNAWJCMRSA-N
XLogP3.27
TPSA79.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine with MolForge

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Related Compounds

6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 18545440
6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 59069673
6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18545439
(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
6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-amine
CID 18520610
[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
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
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-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 18545336
(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
2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride
CID 158723413

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 18520575) is 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine is Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1nc(N)cc(N2CCCC2)n1.
What is the InChIKey of 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is UXDATYMDSJJHRJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H30F2N8/c1-18-19(17-29-35(18)25-30-23(28)16-24(31-25)34-7-2-3-8-34)5-4-6-32-9-11-33(12-10-32)22-14-20(26)13-21(27)15-22/h4-5,13-17H,2-3,6-12H2,1H3,(H2,28,30,31)/b5-4+.
What are the key properties of 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 480.57 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 18520575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).