4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

C23H21FN8O — CID 122520477

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C#N)ccc2[nH]1
InChIInChI=1S/C23H21FN8O/c1-14-10-16-18(30-14)3-4-19(21(16)24)33-23-17(11-25)22(28-13-29-23)31-20-5-2-15(12-27-20)32-8-6-26-7-9-32/h2-5,10,12-13,26,30H,6-9H2,1H3,(H,27,28,29,31)
InChIKeyMRZZVRNFAVZPGT-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.62
Rot. Bonds5

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (PubChem CID 122520477) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
PubChem CID122520477
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C#N)ccc2[nH]1
InChIInChI=1S/C23H21FN8O/c1-14-10-16-18(30-14)3-4-19(21(16)24)33-23-17(11-25)22(28-13-29-23)31-20-5-2-15(12-27-20)32-8-6-26-7-9-32/h2-5,10,12-13,26,30H,6-9H2,1H3,(H,27,28,29,31)
InChIKeyMRZZVRNFAVZPGT-UHFFFAOYSA-N
XLogP3.62
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (CID 122520477) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C#N)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is MRZZVRNFAVZPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c1-14-10-16-18(30-14)3-4-19(21(16)24)33-23-17(11-25)22(28-13-29-23)31-20-5-2-15(12-27-20)32-8-6-26-7-9-32/h2-5,10,12-13,26,30H,6-9H2,1H3,(H,27,28,29,31).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 444.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122520477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).