5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole

C26H27Cl2N7O2 — CID 174223253

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3cnc(N4CCCN(C5COC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H27Cl2N7O2/c1-16(24-21(27)12-29-13-22(24)28)37-19-3-4-23-20(9-19)25(33-32-23)17-10-30-26(31-11-17)35-6-2-5-34(7-8-35)18-14-36-15-18/h3-4,9-13,16,18H,2,5-8,14-15H2,1H3,(H,32,33)
InChIKeyYBQPQMVUBAGCJA-UHFFFAOYSA-N
MW540.46 g/mol
LogP4.77
Rot. Bonds6

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole (PubChem CID 174223253) has the molecular formula C26H27Cl2N7O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole
PubChem CID174223253
Molecular FormulaC26H27Cl2N7O2
Molecular Weight540.46 g/mol
Exact Mass539.16
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3cnc(N4CCCN(C5COC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H27Cl2N7O2/c1-16(24-21(27)12-29-13-22(24)28)37-19-3-4-23-20(9-19)25(33-32-23)17-10-30-26(31-11-17)35-6-2-5-34(7-8-35)18-14-36-15-18/h3-4,9-13,16,18H,2,5-8,14-15H2,1H3,(H,32,33)
InChIKeyYBQPQMVUBAGCJA-UHFFFAOYSA-N
XLogP4.77
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole (CID 174223253) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole is CC(Oc1ccc2[nH]nc(-c3cnc(N4CCCN(C5COC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole?
The InChIKey is YBQPQMVUBAGCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2/c1-16(24-21(27)12-29-13-22(24)28)37-19-3-4-23-20(9-19)25(33-32-23)17-10-30-26(31-11-17)35-6-2-5-34(7-8-35)18-14-36-15-18/h3-4,9-13,16,18H,2,5-8,14-15H2,1H3,(H,32,33).
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole has a molecular weight of 540.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole is sourced from PubChem (CID 174223253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).