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

C23H23FN8O2 — CID 134573327

IUPACN-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3NC=O)ccc2[nH]1
InChIInChI=1S/C23H23FN8O2/c1-14-10-16-17(30-14)3-4-18(20(16)24)34-23-21(29-13-33)22(27-12-28-23)31-19-5-2-15(11-26-19)32-8-6-25-7-9-32/h2-5,10-13,25,30H,6-9H2,1H3,(H,29,33)(H,26,27,28,31)
InChIKeyKIFCMVUORJGJJV-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.31
Rot. Bonds7

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

N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide (PubChem CID 134573327) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide
PubChem CID134573327
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC NameN-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3NC=O)ccc2[nH]1
InChIInChI=1S/C23H23FN8O2/c1-14-10-16-17(30-14)3-4-18(20(16)24)34-23-21(29-13-33)22(27-12-28-23)31-19-5-2-15(11-26-19)32-8-6-25-7-9-32/h2-5,10-13,25,30H,6-9H2,1H3,(H,29,33)(H,26,27,28,31)
InChIKeyKIFCMVUORJGJJV-UHFFFAOYSA-N
XLogP3.31
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide?
The IUPAC name of N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide (CID 134573327) is N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide.
What is the SMILES notation for N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide?
The canonical SMILES for N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3NC=O)ccc2[nH]1.
What is the InChIKey of N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide?
The InChIKey is KIFCMVUORJGJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-14-10-16-17(30-14)3-4-18(20(16)24)34-23-21(29-13-33)22(27-12-28-23)31-19-5-2-15(11-26-19)32-8-6-25-7-9-32/h2-5,10-13,25,30H,6-9H2,1H3,(H,29,33)(H,26,27,28,31).
What are the key properties of N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide?
N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide has a molecular weight of 462.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide is sourced from PubChem (CID 134573327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).