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

C24H23F2N7O — CID 90117517

IUPAC2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(C3=CCNCC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C24H23F2N7O/c1-3-4-15-10-21(33-32-15)30-20-12-18(14-5-7-27-8-6-14)29-24(31-20)34-19-11-17(25)23-16(22(19)26)9-13(2)28-23/h3-5,9-12,27-28H,6-8H2,1-2H3,(H2,29,30,31,32,33)/b4-3+
InChIKeyMBRNOMIOGJOQGH-ONEGZZNKSA-N
MW463.49 g/mol
LogP5.21
Rot. Bonds6

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

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine (PubChem CID 90117517) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine
PubChem CID90117517
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(C3=CCNCC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C24H23F2N7O/c1-3-4-15-10-21(33-32-15)30-20-12-18(14-5-7-27-8-6-14)29-24(31-20)34-19-11-17(25)23-16(22(19)26)9-13(2)28-23/h3-5,9-12,27-28H,6-8H2,1-2H3,(H2,29,30,31,32,33)/b4-3+
InChIKeyMBRNOMIOGJOQGH-ONEGZZNKSA-N
XLogP5.21
TPSA103.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine (CID 90117517) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(C3=CCNCC3)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]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine?
The InChIKey is MBRNOMIOGJOQGH-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-3-4-15-10-21(33-32-15)30-20-12-18(14-5-7-27-8-6-14)29-24(31-20)34-19-11-17(25)23-16(22(19)26)9-13(2)28-23/h3-5,9-12,27-28H,6-8H2,1-2H3,(H2,29,30,31,32,33)/b4-3+.
What are the key properties of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine?
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine has a molecular weight of 463.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 90117517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).