[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone

C20H25ClN6O3 — CID 58539103

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CC(N4CCOCC4)C3)cc2OC)ncc1Cl
InChIInChI=1S/C20H25ClN6O3/c1-22-18-15(21)10-23-20(25-18)24-16-4-3-13(9-17(16)29-2)19(28)27-11-14(12-27)26-5-7-30-8-6-26/h3-4,9-10,14H,5-8,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyFQLFTHJUFQALPE-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.08
Rot. Bonds6

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone (PubChem CID 58539103) has the molecular formula C20H25ClN6O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
PubChem CID58539103
Molecular FormulaC20H25ClN6O3
Molecular Weight432.91 g/mol
Exact Mass432.17
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CC(N4CCOCC4)C3)cc2OC)ncc1Cl
InChIInChI=1S/C20H25ClN6O3/c1-22-18-15(21)10-23-20(25-18)24-16-4-3-13(9-17(16)29-2)19(28)27-11-14(12-27)26-5-7-30-8-6-26/h3-4,9-10,14H,5-8,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyFQLFTHJUFQALPE-UHFFFAOYSA-N
XLogP2.08
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 58539139
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54596181
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(1-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 89499622
2-[4-[(3S,4S)-3,4-difluoropyrrolidine-1-carbonyl]-2-methoxyanilino]-4-(methylamino)pyrimidine-5-carbonitrile
CID 54754711
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone
CID 162486508
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 58539295
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone
CID 58539233
[4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone
CID 170334834
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 58539173
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone (CID 58539103) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone is CNc1nc(Nc2ccc(C(=O)N3CC(N4CCOCC4)C3)cc2OC)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone?
The InChIKey is FQLFTHJUFQALPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3/c1-22-18-15(21)10-23-20(25-18)24-16-4-3-13(9-17(16)29-2)19(28)27-11-14(12-27)26-5-7-30-8-6-26/h3-4,9-10,14H,5-8,11-12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone has a molecular weight of 432.91 g/mol, XLogP of 2.08, 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-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone is sourced from PubChem (CID 58539103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).