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

C25H27FN8O2 — CID 122520510

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(CN3CCNCC3)cn2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C25H27FN8O2/c1-15-11-17-18(32-15)4-5-19(22(17)26)36-25-21(24(35)27-2)23(30-14-31-25)33-20-6-3-16(12-29-20)13-34-9-7-28-8-10-34/h3-6,11-12,14,28,32H,7-10,13H2,1-2H3,(H,27,35)(H,29,30,31,33)
InChIKeyVFJJKOVSJGDFSS-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.10
Rot. Bonds7

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

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide (PubChem CID 122520510) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide
PubChem CID122520510
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(CN3CCNCC3)cn2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C25H27FN8O2/c1-15-11-17-18(32-15)4-5-19(22(17)26)36-25-21(24(35)27-2)23(30-14-31-25)33-20-6-3-16(12-29-20)13-34-9-7-28-8-10-34/h3-6,11-12,14,28,32H,7-10,13H2,1-2H3,(H,27,35)(H,29,30,31,33)
InChIKeyVFJJKOVSJGDFSS-UHFFFAOYSA-N
XLogP3.10
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.10
H-Bond Donors ≤ 54
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]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide (CID 122520510) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide is CNC(=O)c1c(Nc2ccc(CN3CCNCC3)cn2)ncnc1Oc1ccc2[nH]c(C)cc2c1F.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide?
The InChIKey is VFJJKOVSJGDFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-15-11-17-18(32-15)4-5-19(22(17)26)36-25-21(24(35)27-2)23(30-14-31-25)33-20-6-3-16(12-29-20)13-34-9-7-28-8-10-34/h3-6,11-12,14,28,32H,7-10,13H2,1-2H3,(H,27,35)(H,29,30,31,33).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 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]-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).