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

C27H31N5O3 — CID 22883196

IUPAC(2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4CCN(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H31N5O3/c1-17-23(33)24(34)27(35-17)32-15-20(18-9-5-4-6-10-18)22-25(28-16-29-26(22)32)30-21-12-8-7-11-19(21)13-14-31(2)3/h4-12,15-17,23-24,27,33-34H,13-14H2,1-3H3,(H,28,29,30)/t17-,23-,24-,27-/m1/s1
InChIKeyAINFQXRLNICODP-ZHKMAXBCSA-N
MW473.58 g/mol
LogP3.59
Rot. Bonds7

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

(2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (PubChem CID 22883196) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
PubChem CID22883196
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4CCN(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H31N5O3/c1-17-23(33)24(34)27(35-17)32-15-20(18-9-5-4-6-10-18)22-25(28-16-29-26(22)32)30-21-12-8-7-11-19(21)13-14-31(2)3/h4-12,15-17,23-24,27,33-34H,13-14H2,1-3H3,(H,28,29,30)/t17-,23-,24-,27-/m1/s1
InChIKeyAINFQXRLNICODP-ZHKMAXBCSA-N
XLogP3.59
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (CID 22883196) is (2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-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-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4CCN(C)C)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The InChIKey is AINFQXRLNICODP-ZHKMAXBCSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17-23(33)24(34)27(35-17)32-15-20(18-9-5-4-6-10-18)22-25(28-16-29-26(22)32)30-21-12-8-7-11-19(21)13-14-31(2)3/h4-12,15-17,23-24,27,33-34H,13-14H2,1-3H3,(H,28,29,30)/t17-,23-,24-,27-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol has a molecular weight of 473.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-[2-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 22883196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).