3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole

C20H25FN6O — CID 78324043

IUPAC3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1cc2c(-c3cc(N4CCN(C)[C@@H](C)C4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C20H25FN6O/c1-12(2)28-18-7-14-16(8-15(18)21)24-25-20(14)17-9-19(23-11-22-17)27-6-5-26(4)13(3)10-27/h7-9,11-13H,5-6,10H2,1-4H3,(H,24,25)/t13-/m0/s1
InChIKeyWUDJYJSQNZGFJX-ZDUSSCGKSA-N
MW384.46 g/mol
LogP3.09
Rot. Bonds4

About 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole

3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (PubChem CID 78324043) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.

Molecular Properties

Compound Name3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
PubChem CID78324043
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1cc2c(-c3cc(N4CCN(C)[C@@H](C)C4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C20H25FN6O/c1-12(2)28-18-7-14-16(8-15(18)21)24-25-20(14)17-9-19(23-11-22-17)27-6-5-26(4)13(3)10-27/h7-9,11-13H,5-6,10H2,1-4H3,(H,24,25)/t13-/m0/s1
InChIKeyWUDJYJSQNZGFJX-ZDUSSCGKSA-N
XLogP3.09
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
CID 78323412
3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
CID 90398390
3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole
CID 123910700
3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxy]-1H-indazole
CID 156867230
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 165137133
7-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 90398694
(2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 90398069
3-[6-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
CID 123709728
6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole
CID 166765077
2-amino-5-[1-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]ethyl]-3-methylcyclohexan-1-ol
CID 123892299
ethane;3-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole
CID 156867094
1-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 165137199

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The IUPAC name of 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (CID 78324043) is 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.
What is the SMILES notation for 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The canonical SMILES for 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole is CC(C)Oc1cc2c(-c3cc(N4CCN(C)[C@@H](C)C4)ncn3)n[nH]c2cc1F.
What is the InChIKey of 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The InChIKey is WUDJYJSQNZGFJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-12(2)28-18-7-14-16(8-15(18)21)24-25-20(14)17-9-19(23-11-22-17)27-6-5-26(4)13(3)10-27/h7-9,11-13H,5-6,10H2,1-4H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole has a molecular weight of 384.46 g/mol, XLogP of 3.09, 4 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]-6-fluoro-5-propan-2-yloxy-1H-indazole is sourced from PubChem (CID 78324043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).