5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol

C16H21N3O3 — CID 122522223

IUPAC5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
SMILESCc1ncnc2c1ccn2C1OC(C(O)C2CC2)C(C)C1O
InChIInChI=1S/C16H21N3O3/c1-8-12(20)16(22-14(8)13(21)10-3-4-10)19-6-5-11-9(2)17-7-18-15(11)19/h5-8,10,12-14,16,20-21H,3-4H2,1-2H3
InChIKeyRZGPLDMNSCMLKK-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.41
Rot. Bonds3

About 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol

5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol (PubChem CID 122522223) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol.

Molecular Properties

Compound Name5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
PubChem CID122522223
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
SMILESCc1ncnc2c1ccn2C1OC(C(O)C2CC2)C(C)C1O
InChIInChI=1S/C16H21N3O3/c1-8-12(20)16(22-14(8)13(21)10-3-4-10)19-6-5-11-9(2)17-7-18-15(11)19/h5-8,10,12-14,16,20-21H,3-4H2,1-2H3
InChIKeyRZGPLDMNSCMLKK-UHFFFAOYSA-N
XLogP1.41
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Lly-283
CID 122669401
(1R,4S,5R)-2-Hydroxymethyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 10136788
US10428104, Example 85
CID 122482704
2-Hydroxymethyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 10549940
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44194404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 44194498
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44194500
(2R,3R,4S,5R)-2-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44194502
(2R,3R,4S,5R)-2-(5-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44194596
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44626658
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 44626659
(2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44626661

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The IUPAC name of 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol (CID 122522223) is 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol.
What is the SMILES notation for 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The canonical SMILES for 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol is Cc1ncnc2c1ccn2C1OC(C(O)C2CC2)C(C)C1O.
What is the InChIKey of 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The InChIKey is RZGPLDMNSCMLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-8-12(20)16(22-14(8)13(21)10-3-4-10)19-6-5-11-9(2)17-7-18-15(11)19/h5-8,10,12-14,16,20-21H,3-4H2,1-2H3.
What are the key properties of 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol has a molecular weight of 303.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol is sourced from PubChem (CID 122522223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).