(2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol

C23H28N4O3 — CID 10525523

IUPAC(2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H28N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2,4-5,8-9,12-14,16,19-20,23,28-29H,3,6-7,10-11H2,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1
InChIKeyDGKCPYKOIYENCQ-DVHMWJAFSA-N
MW408.50 g/mol
LogP3.48
Rot. Bonds4

About (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (PubChem CID 10525523) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
PubChem CID10525523
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H28N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2,4-5,8-9,12-14,16,19-20,23,28-29H,3,6-7,10-11H2,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1
InChIKeyDGKCPYKOIYENCQ-DVHMWJAFSA-N
XLogP3.48
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (CID 10525523) is (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The InChIKey is DGKCPYKOIYENCQ-DVHMWJAFSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2,4-5,8-9,12-14,16,19-20,23,28-29H,3,6-7,10-11H2,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol has a molecular weight of 408.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(cyclohexylamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 10525523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).