1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol

C20H29N5O3 — CID 138562035

IUPAC1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol
SMILESCNc1cc(C)nc(Nc2ccc(OC)c(OC(C(C)O)N3CCCC3)c2)n1
InChIInChI=1S/C20H29N5O3/c1-13-11-18(21-3)24-20(22-13)23-15-7-8-16(27-4)17(12-15)28-19(14(2)26)25-9-5-6-10-25/h7-8,11-12,14,19,26H,5-6,9-10H2,1-4H3,(H2,21,22,23,24)
InChIKeyODLFEHDFVBOCQS-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.76
Rot. Bonds8

About 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol

1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol (PubChem CID 138562035) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol
PubChem CID138562035
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol
SMILESCNc1cc(C)nc(Nc2ccc(OC)c(OC(C(C)O)N3CCCC3)c2)n1
InChIInChI=1S/C20H29N5O3/c1-13-11-18(21-3)24-20(22-13)23-15-7-8-16(27-4)17(12-15)28-19(14(2)26)25-9-5-6-10-25/h7-8,11-12,14,19,26H,5-6,9-10H2,1-4H3,(H2,21,22,23,24)
InChIKeyODLFEHDFVBOCQS-UHFFFAOYSA-N
XLogP2.76
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(1R)-1-(azetidin-1-yl)-1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
CID 154616323
2-N-[3-[1-(1-ethylazetidin-3-yl)ethoxy]-4-methoxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 158630439
2-N-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146397993
2-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 162651371
2-N-[4-methoxy-3-[3-(methylamino)cyclobutyl]oxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 145385464
2-N-(3-hydrazinyl-4-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 135154230
2-N-(3,4-dimethoxyphenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927358
[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321853
2-N-[4-methoxy-3-[5-(methylamino)pentan-2-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 147318505
2-N-[4-methoxy-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146339135
2-N-[4-methoxy-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146338924
2-N-[4-methoxy-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146338952

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol (CID 138562035) is 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol is CNc1cc(C)nc(Nc2ccc(OC)c(OC(C(C)O)N3CCCC3)c2)n1.
What is the InChIKey of 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is ODLFEHDFVBOCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13-11-18(21-3)24-20(22-13)23-15-7-8-16(27-4)17(12-15)28-19(14(2)26)25-9-5-6-10-25/h7-8,11-12,14,19,26H,5-6,9-10H2,1-4H3,(H2,21,22,23,24).
What are the key properties of 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol?
1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 387.48 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 138562035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).