methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate

C19H27N5O4 — CID 176593821

IUPACmethyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1nc(O[C@@H](C)[C@@H]2CCCN2C)c2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C19H27N5O4/c1-12(14-7-6-9-23(14)2)28-18-13-11-20-24(15-8-4-5-10-27-15)17(13)21-16(22-18)19(25)26-3/h11-12,14-15H,4-10H2,1-3H3/t12-,14-,15?/m0/s1
InChIKeyATUGHVIQJCBQQG-XRJCJLGXSA-N
MW389.46 g/mol
LogP2.17
Rot. Bonds5

About methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate

methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 176593821) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID176593821
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Namemethyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1nc(O[C@@H](C)[C@@H]2CCCN2C)c2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C19H27N5O4/c1-12(14-7-6-9-23(14)2)28-18-13-11-20-24(15-8-4-5-10-27-15)17(13)21-16(22-18)19(25)26-3/h11-12,14-15H,4-10H2,1-3H3/t12-,14-,15?/m0/s1
InChIKeyATUGHVIQJCBQQG-XRJCJLGXSA-N
XLogP2.17
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate
CID 137459642
Tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459660
methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
CID 172612389
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
CID 172612820
6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
CID 176593794
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
CID 176593916
Methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
CID 178105164
4-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}oxy)pyrrolidine-2-carboxylic acid
CID 168032433
4-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}oxy)pyrrolidine-2-carboxylic acid dihydrochloride
CID 172905883
1-tert-butyl 2-methyl 4-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}oxy)pyrrolidine-1,2-dicarboxylate
CID 172906543

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate (CID 176593821) is methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate is COC(=O)c1nc(O[C@@H](C)[C@@H]2CCCN2C)c2cnn(C3CCCCO3)c2n1.
What is the InChIKey of methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is ATUGHVIQJCBQQG-XRJCJLGXSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-12(14-7-6-9-23(14)2)28-18-13-11-20-24(15-8-4-5-10-27-15)17(13)21-16(22-18)19(25)26-3/h11-12,14-15H,4-10H2,1-3H3/t12-,14-,15?/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate?
methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 176593821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).