3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole

C21H30N6O2 — CID 130372076

IUPAC3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole
SMILESCOCCN1CCN(c2cc(C3=NNC4CC=C(OC(C)C)C=C34)ncn2)CC1
InChIInChI=1S/C21H30N6O2/c1-15(2)29-16-4-5-18-17(12-16)21(25-24-18)19-13-20(23-14-22-19)27-8-6-26(7-9-27)10-11-28-3/h4,12-15,18,24H,5-11H2,1-3H3
InChIKeyHMLPCQXDOZNPBX-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.56
Rot. Bonds7

About 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole

3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole (PubChem CID 130372076) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole.

Molecular Properties

Compound Name3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole
PubChem CID130372076
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole
SMILESCOCCN1CCN(c2cc(C3=NNC4CC=C(OC(C)C)C=C34)ncn2)CC1
InChIInChI=1S/C21H30N6O2/c1-15(2)29-16-4-5-18-17(12-16)21(25-24-18)19-13-20(23-14-22-19)27-8-6-26(7-9-27)10-11-28-3/h4,12-15,18,24H,5-11H2,1-3H3
InChIKeyHMLPCQXDOZNPBX-UHFFFAOYSA-N
XLogP1.56
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole?
The IUPAC name of 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole (CID 130372076) is 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole.
What is the SMILES notation for 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole?
The canonical SMILES for 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole is COCCN1CCN(c2cc(C3=NNC4CC=C(OC(C)C)C=C34)ncn2)CC1.
What is the InChIKey of 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole?
The InChIKey is HMLPCQXDOZNPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-15(2)29-16-4-5-18-17(12-16)21(25-24-18)19-13-20(23-14-22-19)27-8-6-26(7-9-27)10-11-28-3/h4,12-15,18,24H,5-11H2,1-3H3.
What are the key properties of 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole?
3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole has a molecular weight of 398.51 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-7,7a-dihydro-1H-indazole is sourced from PubChem (CID 130372076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).