[4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone

C21H23ClN6O3 — CID 168838743

IUPAC[4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1ncc(Cl)c(-c2ccn(C(C)C)n2)n1
InChIInChI=1S/C21H23ClN6O3/c1-12(2)28-7-6-17(26-28)19-15(22)9-23-21(25-19)24-16-5-4-13(8-18(16)31-3)20(30)27-10-14(29)11-27/h4-9,12,14,29H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyHLZJZMRJZRKQLY-UHFFFAOYSA-N
MW442.91 g/mol
LogP3.14
Rot. Bonds6

About [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone

[4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 168838743) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID168838743
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name[4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1ncc(Cl)c(-c2ccn(C(C)C)n2)n1
InChIInChI=1S/C21H23ClN6O3/c1-12(2)28-7-6-17(26-28)19-15(22)9-23-21(25-19)24-16-5-4-13(8-18(16)31-3)20(30)27-10-14(29)11-27/h4-9,12,14,29H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyHLZJZMRJZRKQLY-UHFFFAOYSA-N
XLogP3.14
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone with MolForge

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Related Compounds

4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide
CID 168838766
4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide
CID 168838782
4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide
CID 168838824
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 167428507
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 168838741
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54596181
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide
CID 156865451
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methyl-N-propan-2-ylbenzamide
CID 156865471
N-(4-chlorophenyl)-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
CID 156865440
[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 167428529
3-[4-[5-chloro-2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 156865481

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone (CID 168838743) is [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone is COc1cc(C(=O)N2CC(O)C2)ccc1Nc1ncc(Cl)c(-c2ccn(C(C)C)n2)n1.
What is the InChIKey of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is HLZJZMRJZRKQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-12(2)28-7-6-17(26-28)19-15(22)9-23-21(25-19)24-16-5-4-13(8-18(16)31-3)20(30)27-10-14(29)11-27/h4-9,12,14,29H,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone?
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 442.91 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 168838743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).