1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one

C20H21ClN6O2 — CID 126485705

IUPAC1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one
SMILESCc1nc(N2CC(O)C2)cc(-n2ncc3cc(Cl)c(N4CCC(=O)CC4)cc32)n1
InChIInChI=1S/C20H21ClN6O2/c1-12-23-19(26-10-15(29)11-26)8-20(24-12)27-17-7-18(16(21)6-13(17)9-22-27)25-4-2-14(28)3-5-25/h6-9,15,29H,2-5,10-11H2,1H3
InChIKeyKHFQAKMFKHAVCS-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.13
Rot. Bonds3

About 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one

1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one (PubChem CID 126485705) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one
PubChem CID126485705
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one
SMILESCc1nc(N2CC(O)C2)cc(-n2ncc3cc(Cl)c(N4CCC(=O)CC4)cc32)n1
InChIInChI=1S/C20H21ClN6O2/c1-12-23-19(26-10-15(29)11-26)8-20(24-12)27-17-7-18(16(21)6-13(17)9-22-27)25-4-2-14(28)3-5-25/h6-9,15,29H,2-5,10-11H2,1H3
InChIKeyKHFQAKMFKHAVCS-UHFFFAOYSA-N
XLogP2.13
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-4-ol
CID 126485876
(3R)-1-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]pyrrolidin-3-ol
CID 126485747
1-[5-methyl-1-[2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-4-ol
CID 152972619
1-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
CID 135276399
tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279355
1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
CID 135276355
1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one
CID 135262594
(3R)-1-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]pyrrolidin-3-ol
CID 167833801
4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid
CID 155347059
1-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-3-methylazetidin-3-ol
CID 135276394
(3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 164848091
tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 142743298

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one?
The IUPAC name of 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one (CID 126485705) is 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one.
What is the SMILES notation for 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one?
The canonical SMILES for 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one is Cc1nc(N2CC(O)C2)cc(-n2ncc3cc(Cl)c(N4CCC(=O)CC4)cc32)n1.
What is the InChIKey of 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one?
The InChIKey is KHFQAKMFKHAVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-12-23-19(26-10-15(29)11-26)8-20(24-12)27-17-7-18(16(21)6-13(17)9-22-27)25-4-2-14(28)3-5-25/h6-9,15,29H,2-5,10-11H2,1H3.
What are the key properties of 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one?
1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one has a molecular weight of 412.88 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-4-one is sourced from PubChem (CID 126485705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).