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

C23H26ClF2N7 — CID 18520610

IUPAC6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-amine
SMILESCC(C)c1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1nc(N)cc(Cl)n1
InChIInChI=1S/C23H26ClF2N7/c1-15(2)22-16(14-28-33(22)23-29-20(24)13-21(27)30-23)4-3-5-31-6-8-32(9-7-31)19-11-17(25)10-18(26)12-19/h3-4,10-15H,5-9H2,1-2H3,(H2,27,29,30)/b4-3+
InChIKeyYYPJPTFMMPFURD-ONEGZZNKSA-N
MW473.96 g/mol
LogP4.13
Rot. Bonds6

About 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

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 (PubChem CID 18520610) has the molecular formula C23H26ClF2N7 and a molecular weight of 473.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-amine
PubChem CID18520610
Molecular FormulaC23H26ClF2N7
Molecular Weight473.96 g/mol
Exact Mass473.19
IUPAC Name6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-amine
SMILESCC(C)c1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1nc(N)cc(Cl)n1
InChIInChI=1S/C23H26ClF2N7/c1-15(2)22-16(14-28-33(22)23-29-20(24)13-21(27)30-23)4-3-5-31-6-8-32(9-7-31)19-11-17(25)10-18(26)12-19/h3-4,10-15H,5-9H2,1-2H3,(H2,27,29,30)/b4-3+
InChIKeyYYPJPTFMMPFURD-ONEGZZNKSA-N
XLogP4.13
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1nc(N)cc(Cl)n1.
What is the InChIKey of 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?
The InChIKey is YYPJPTFMMPFURD-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H26ClF2N7/c1-15(2)22-16(14-28-33(22)23-29-20(24)13-21(27)30-23)4-3-5-31-6-8-32(9-7-31)19-11-17(25)10-18(26)12-19/h3-4,10-15H,5-9H2,1-2H3,(H2,27,29,30)/b4-3+.
What are the key properties of 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?
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 has a molecular weight of 473.96 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18520610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).