[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

C22H26ClN5O3 — CID 58539173

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)cc2OC2CCCC2)ncc1Cl
InChIInChI=1S/C22H26ClN5O3/c1-24-19-16(23)9-25-21(27-19)26-17-7-6-14(8-18(17)31-15-4-2-3-5-15)20(29)28-10-22(11-28)12-30-13-22/h6-9,15H,2-5,10-13H2,1H3,(H2,24,25,26,27)
InChIKeyALRGQGBENBSZCV-UHFFFAOYSA-N
MW443.94 g/mol
LogP3.71
Rot. Bonds6

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (PubChem CID 58539173) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
PubChem CID58539173
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)cc2OC2CCCC2)ncc1Cl
InChIInChI=1S/C22H26ClN5O3/c1-24-19-16(23)9-25-21(27-19)26-17-7-6-14(8-18(17)31-15-4-2-3-5-15)20(29)28-10-22(11-28)12-30-13-22/h6-9,15H,2-5,10-13H2,1H3,(H2,24,25,26,27)
InChIKeyALRGQGBENBSZCV-UHFFFAOYSA-N
XLogP3.71
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone with MolForge

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Related Compounds

[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]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103
[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-(1-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 89499622
[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-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone
CID 162486508
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
[4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone
CID 170334834
[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-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone
CID 58235658
5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732589
[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (CID 58539173) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is CNc1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)cc2OC2CCCC2)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The InChIKey is ALRGQGBENBSZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-24-19-16(23)9-25-21(27-19)26-17-7-6-14(8-18(17)31-15-4-2-3-5-15)20(29)28-10-22(11-28)12-30-13-22/h6-9,15H,2-5,10-13H2,1H3,(H2,24,25,26,27).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone has a molecular weight of 443.94 g/mol, XLogP of 3.71, 6 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-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is sourced from PubChem (CID 58539173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).