4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine

C23H22FN5O2 — CID 59823335

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine
SMILESCc1cc2c(F)c(Oc3ccnc(Nc4cccc(O[C@@H]5CCNC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C23H22FN5O2/c1-14-11-18-19(27-14)5-6-20(22(18)24)31-21-8-10-26-23(29-21)28-15-3-2-4-16(12-15)30-17-7-9-25-13-17/h2-6,8,10-12,17,25,27H,7,9,13H2,1H3,(H,26,28,29)/t17-/m1/s1
InChIKeyLNCXCUACDVWMDP-QGZVFWFLSA-N
MW419.46 g/mol
LogP4.68
Rot. Bonds6

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine (PubChem CID 59823335) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine
PubChem CID59823335
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine
SMILESCc1cc2c(F)c(Oc3ccnc(Nc4cccc(O[C@@H]5CCNC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C23H22FN5O2/c1-14-11-18-19(27-14)5-6-20(22(18)24)31-21-8-10-26-23(29-21)28-15-3-2-4-16(12-15)30-17-7-9-25-13-17/h2-6,8,10-12,17,25,27H,7,9,13H2,1H3,(H,26,28,29)/t17-/m1/s1
InChIKeyLNCXCUACDVWMDP-QGZVFWFLSA-N
XLogP4.68
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine (CID 59823335) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine is Cc1cc2c(F)c(Oc3ccnc(Nc4cccc(O[C@@H]5CCNC5)c4)n3)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine?
The InChIKey is LNCXCUACDVWMDP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-11-18-19(27-14)5-6-20(22(18)24)31-21-8-10-26-23(29-21)28-15-3-2-4-16(12-15)30-17-7-9-25-13-17/h2-6,8,10-12,17,25,27H,7,9,13H2,1H3,(H,26,28,29)/t17-/m1/s1.
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine has a molecular weight of 419.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine is sourced from PubChem (CID 59823335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).