[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone

C27H28F2N8O3 — CID 122520973

IUPAC[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C(=O)N3CCOCC3)cc(F)c2[nH]1
InChIInChI=1S/C27H28F2N8O3/c1-16-12-18-23(29)20(13-19(28)24(18)34-16)40-26-22(27(38)37-8-10-39-11-9-37)25(32-15-33-26)35-21-3-2-17(14-31-21)36-6-4-30-5-7-36/h2-3,12-15,30,34H,4-11H2,1H3,(H,31,32,33,35)
InChIKeyLVNYYHKAYHQMJK-UHFFFAOYSA-N
MW550.57 g/mol
LogP3.36
Rot. Bonds6

About [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone

[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 122520973) has the molecular formula C27H28F2N8O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID122520973
Molecular FormulaC27H28F2N8O3
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Name[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C(=O)N3CCOCC3)cc(F)c2[nH]1
InChIInChI=1S/C27H28F2N8O3/c1-16-12-18-23(29)20(13-19(28)24(18)34-16)40-26-22(27(38)37-8-10-39-11-9-37)25(32-15-33-26)35-21-3-2-17(14-31-21)36-6-4-30-5-7-36/h2-3,12-15,30,34H,4-11H2,1H3,(H,31,32,33,35)
InChIKeyLVNYYHKAYHQMJK-UHFFFAOYSA-N
XLogP3.36
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 122520973) is [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C(=O)N3CCOCC3)cc(F)c2[nH]1.
What is the InChIKey of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is LVNYYHKAYHQMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O3/c1-16-12-18-23(29)20(13-19(28)24(18)34-16)40-26-22(27(38)37-8-10-39-11-9-37)25(32-15-33-26)35-21-3-2-17(14-31-21)36-6-4-30-5-7-36/h2-3,12-15,30,34H,4-11H2,1H3,(H,31,32,33,35).
What are the key properties of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 550.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122520973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).