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

C20H27N5O4 — CID 172612389

IUPACmethyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
SMILESC=C[C@H](Oc1nc(C(=O)OC)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C20H27N5O4/c1-4-15(14-8-7-10-24(14)2)29-19-13-12-21-25(16-9-5-6-11-28-16)18(13)22-17(23-19)20(26)27-3/h4,12,14-16H,1,5-11H2,2-3H3/t14-,15-,16?/m0/s1
InChIKeyRWBBDUNJYQOWHF-KSCSMHSMSA-N
MW401.47 g/mol
LogP2.34
Rot. Bonds6

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

methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 172612389) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID172612389
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Namemethyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
SMILESC=C[C@H](Oc1nc(C(=O)OC)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C20H27N5O4/c1-4-15(14-8-7-10-24(14)2)29-19-13-12-21-25(16-9-5-6-11-28-16)18(13)22-17(23-19)20(26)27-3/h4,12,14-16H,1,5-11H2,2-3H3/t14-,15-,16?/m0/s1
InChIKeyRWBBDUNJYQOWHF-KSCSMHSMSA-N
XLogP2.34
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
CID 176593821
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
CID 176593916
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]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-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]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate is C=C[C@H](Oc1nc(C(=O)OC)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C.
What is the InChIKey of methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is RWBBDUNJYQOWHF-KSCSMHSMSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-4-15(14-8-7-10-24(14)2)29-19-13-12-21-25(16-9-5-6-11-28-16)18(13)22-17(23-19)20(26)27-3/h4,12,14-16H,1,5-11H2,2-3H3/t14-,15-,16?/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate?
methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 2.34, 6 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]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 172612389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).