(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol

C21H27N5O2 — CID 167191405

IUPAC(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol
SMILESC[C@H]([C@H](O)[C@H](O)C1(C)CC(Cc2cccnc2)C1)n1ccc2c(N)ncnc21
InChIInChI=1S/C21H27N5O2/c1-13(26-7-5-16-19(22)24-12-25-20(16)26)17(27)18(28)21(2)9-15(10-21)8-14-4-3-6-23-11-14/h3-7,11-13,15,17-18,27-28H,8-10H2,1-2H3,(H2,22,24,25)/t13-,15?,17+,18+,21?/m1/s1
InChIKeyVJCNLPREWWHNLH-VLWQZWPESA-N
MW381.48 g/mol
LogP2.35
Rot. Bonds6

About (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol

(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol (PubChem CID 167191405) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol
PubChem CID167191405
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol
SMILESC[C@H]([C@H](O)[C@H](O)C1(C)CC(Cc2cccnc2)C1)n1ccc2c(N)ncnc21
InChIInChI=1S/C21H27N5O2/c1-13(26-7-5-16-19(22)24-12-25-20(16)26)17(27)18(28)21(2)9-15(10-21)8-14-4-3-6-23-11-14/h3-7,11-13,15,17-18,27-28H,8-10H2,1-2H3,(H2,22,24,25)/t13-,15?,17+,18+,21?/m1/s1
InChIKeyVJCNLPREWWHNLH-VLWQZWPESA-N
XLogP2.35
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol?
The IUPAC name of (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol (CID 167191405) is (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol?
The canonical SMILES for (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol is C[C@H]([C@H](O)[C@H](O)C1(C)CC(Cc2cccnc2)C1)n1ccc2c(N)ncnc21.
What is the InChIKey of (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol?
The InChIKey is VJCNLPREWWHNLH-VLWQZWPESA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13(26-7-5-16-19(22)24-12-25-20(16)26)17(27)18(28)21(2)9-15(10-21)8-14-4-3-6-23-11-14/h3-7,11-13,15,17-18,27-28H,8-10H2,1-2H3,(H2,22,24,25)/t13-,15?,17+,18+,21?/m1/s1.
What are the key properties of (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol?
(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol has a molecular weight of 381.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[1-methyl-3-(pyridin-3-ylmethyl)cyclobutyl]butane-1,2-diol is sourced from PubChem (CID 167191405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).