2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

C23H24F2N8O — CID 78427559

IUPAC2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCNCC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C23H24F2N8O/c1-3-4-14-10-19(32-31-14)28-18-12-20(33-7-5-26-6-8-33)30-23(29-18)34-17-11-16(24)22-15(21(17)25)9-13(2)27-22/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,28,29,30,31,32)/b4-3+
InChIKeyYLJDJPWSYCBVDH-ONEGZZNKSA-N
MW466.50 g/mol
LogP4.25
Rot. Bonds6

About 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 78427559) has the molecular formula C23H24F2N8O and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
PubChem CID78427559
Molecular FormulaC23H24F2N8O
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCNCC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C23H24F2N8O/c1-3-4-14-10-19(32-31-14)28-18-12-20(33-7-5-26-6-8-33)30-23(29-18)34-17-11-16(24)22-15(21(17)25)9-13(2)27-22/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,28,29,30,31,32)/b4-3+
InChIKeyYLJDJPWSYCBVDH-ONEGZZNKSA-N
XLogP4.25
TPSA106.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 78427559) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCNCC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1.
What is the InChIKey of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is YLJDJPWSYCBVDH-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H24F2N8O/c1-3-4-14-10-19(32-31-14)28-18-12-20(33-7-5-26-6-8-33)30-23(29-18)34-17-11-16(24)22-15(21(17)25)9-13(2)27-22/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,28,29,30,31,32)/b4-3+.
What are the key properties of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 466.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 78427559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).