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

C23H25FN8O — CID 78427557

IUPAC2-[(4-fluoro-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(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C23H25FN8O/c1-3-4-15-12-20(31-30-15)27-19-13-21(32-9-7-25-8-10-32)29-23(28-19)33-18-6-5-17-16(22(18)24)11-14(2)26-17/h3-6,11-13,25-26H,7-10H2,1-2H3,(H2,27,28,29,30,31)/b4-3+
InChIKeyRMGANLMLFQNDAZ-ONEGZZNKSA-N
MW448.51 g/mol
LogP4.11
Rot. Bonds6

About 2-[(4-fluoro-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-fluoro-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 78427557) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[(4-fluoro-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-fluoro-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 CID78427557
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name2-[(4-fluoro-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(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C23H25FN8O/c1-3-4-15-12-20(31-30-15)27-19-13-21(32-9-7-25-8-10-32)29-23(28-19)33-18-6-5-17-16(22(18)24)11-14(2)26-17/h3-6,11-13,25-26H,7-10H2,1-2H3,(H2,27,28,29,30,31)/b4-3+
InChIKeyRMGANLMLFQNDAZ-ONEGZZNKSA-N
XLogP4.11
TPSA106.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-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-fluoro-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 78427557) is 2-[(4-fluoro-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-fluoro-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-fluoro-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(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1.
What is the InChIKey of 2-[(4-fluoro-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 RMGANLMLFQNDAZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-3-4-15-12-20(31-30-15)27-19-13-21(32-9-7-25-8-10-32)29-23(28-19)33-18-6-5-17-16(22(18)24)11-14(2)26-17/h3-6,11-13,25-26H,7-10H2,1-2H3,(H2,27,28,29,30,31)/b4-3+.
What are the key properties of 2-[(4-fluoro-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-fluoro-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 448.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-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 78427557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).