1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

C26H30ClN5O3 — CID 122620870

IUPAC1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NCC(C)(C)O)ccc1Cl
InChIInChI=1S/C26H30ClN5O3/c1-25(2,34)15-30-19-7-9-21(27)17(10-19)14-32-22-11-16(6-8-20(22)23(33)31(32)5)18-12-28-24(29-13-18)26(3,4)35/h6-13,30,34-35H,14-15H2,1-5H3
InChIKeyXZHIFWBEFGGQCU-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.91
Rot. Bonds7

About 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122620870) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID122620870
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NCC(C)(C)O)ccc1Cl
InChIInChI=1S/C26H30ClN5O3/c1-25(2,34)15-30-19-7-9-21(27)17(10-19)14-32-22-11-16(6-8-20(22)23(33)31(32)5)18-12-28-24(29-13-18)26(3,4)35/h6-13,30,34-35H,14-15H2,1-5H3
InChIKeyXZHIFWBEFGGQCU-UHFFFAOYSA-N
XLogP3.91
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-Chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one
CID 122620454
1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620657
1-[(2-Chlorophenyl)methyl]-7-fluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620660
1-[[2-Chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 134379588
1-[(2-Chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 134379589
1-[(5-Amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 134379590
1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 134382328
Tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 134382330
Tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate
CID 134382332
6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one
CID 145171811
N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822137
1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 158351816

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (CID 122620870) is 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is Cn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NCC(C)(C)O)ccc1Cl.
What is the InChIKey of 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is XZHIFWBEFGGQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-25(2,34)15-30-19-7-9-21(27)17(10-19)14-32-22-11-16(6-8-20(22)23(33)31(32)5)18-12-28-24(29-13-18)26(3,4)35/h6-13,30,34-35H,14-15H2,1-5H3.
What are the key properties of 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 496.01 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[(2-hydroxy-2-methylpropyl)amino]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).