3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole

C21H28N6O — CID 156867230

IUPAC3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC(C)(C)C)cc34)ncn2)CCN1C
InChIInChI=1S/C21H28N6O/c1-14-12-27(9-8-26(14)5)19-11-18(22-13-23-19)20-16-10-15(28-21(2,3)4)6-7-17(16)24-25-20/h6-7,10-11,13-14H,8-9,12H2,1-5H3,(H,24,25)/t14-/m0/s1
InChIKeySVASIBQHGALWCV-AWEZNQCLSA-N
MW380.50 g/mol
LogP3.34
Rot. Bonds3

About 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole

3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole (PubChem CID 156867230) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole.

Molecular Properties

Compound Name3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole
PubChem CID156867230
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC(C)(C)C)cc34)ncn2)CCN1C
InChIInChI=1S/C21H28N6O/c1-14-12-27(9-8-26(14)5)19-11-18(22-13-23-19)20-16-10-15(28-21(2,3)4)6-7-17(16)24-25-20/h6-7,10-11,13-14H,8-9,12H2,1-5H3,(H,24,25)/t14-/m0/s1
InChIKeySVASIBQHGALWCV-AWEZNQCLSA-N
XLogP3.34
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
CID 78324043
3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole
CID 90398715
ethane;3-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole
CID 156867094
(2S)-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 90398682
3-[6-(azetidin-1-yl)pyrimidin-4-yl]-5-ethoxy-1H-indazole
CID 165138004
3-[6-[(3R)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 78324278
3-[6-(3-iodopyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165138096
3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole
CID 78321838
5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole
CID 90398252
5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
CID 165137321
2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
CID 90398386
3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal
CID 165136959

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole?
The IUPAC name of 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole (CID 156867230) is 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole.
What is the SMILES notation for 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole?
The canonical SMILES for 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole is C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC(C)(C)C)cc34)ncn2)CCN1C.
What is the InChIKey of 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole?
The InChIKey is SVASIBQHGALWCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N6O/c1-14-12-27(9-8-26(14)5)19-11-18(22-13-23-19)20-16-10-15(28-21(2,3)4)6-7-17(16)24-25-20/h6-7,10-11,13-14H,8-9,12H2,1-5H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole?
3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole has a molecular weight of 380.50 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole is sourced from PubChem (CID 156867230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).