[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone

C18H22ClN5O3 — CID 58539139

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOC[C@H]3C)cc2OC)ncc1Cl
InChIInChI=1S/C18H22ClN5O3/c1-11-10-27-7-6-24(11)17(25)12-4-5-14(15(8-12)26-3)22-18-21-9-13(19)16(20-2)23-18/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyFPHZZNZTUDFDQL-LLVKDONJSA-N
MW391.86 g/mol
LogP2.78
Rot. Bonds5

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 58539139) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
PubChem CID58539139
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOC[C@H]3C)cc2OC)ncc1Cl
InChIInChI=1S/C18H22ClN5O3/c1-11-10-27-7-6-24(11)17(25)12-4-5-14(15(8-12)26-3)22-18-21-9-13(19)16(20-2)23-18/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyFPHZZNZTUDFDQL-LLVKDONJSA-N
XLogP2.78
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone with MolForge

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Related Compounds

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54596181
[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
[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-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone
CID 170334834
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone
CID 58539233
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 58539295
[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
(6-chloro-3-pyridinyl)-(3-methylmorpholin-4-yl)methanone
CID 43429048

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone (CID 58539139) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone is CNc1nc(Nc2ccc(C(=O)N3CCOC[C@H]3C)cc2OC)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The InChIKey is FPHZZNZTUDFDQL-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-11-10-27-7-6-24(11)17(25)12-4-5-14(15(8-12)26-3)22-18-21-9-13(19)16(20-2)23-18/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,20,21,22,23)/t11-/m1/s1.
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone has a molecular weight of 391.86 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 58539139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).