(2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C29H33N5O4 — CID 18664741

IUPAC(2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(CCN5CCOCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H33N5O4/c1-19-25(35)26(36)29(38-19)34-17-23(21-5-3-2-4-6-21)24-27(30-18-31-28(24)34)32-22-9-7-20(8-10-22)11-12-33-13-15-37-16-14-33/h2-10,17-19,25-26,29,35-36H,11-16H2,1H3,(H,30,31,32)/t19-,25-,26-,29-/m1/s1
InChIKeyGTOLTKQSQIIWJC-UOCPJPGKSA-N
MW515.61 g/mol
LogP3.36
Rot. Bonds7

About (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 18664741) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID18664741
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name(2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(CCN5CCOCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H33N5O4/c1-19-25(35)26(36)29(38-19)34-17-23(21-5-3-2-4-6-21)24-27(30-18-31-28(24)34)32-22-9-7-20(8-10-22)11-12-33-13-15-37-16-14-33/h2-10,17-19,25-26,29,35-36H,11-16H2,1H3,(H,30,31,32)/t19-,25-,26-,29-/m1/s1
InChIKeyGTOLTKQSQIIWJC-UOCPJPGKSA-N
XLogP3.36
TPSA104.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 18664741) is (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(CCN5CCOCC5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is GTOLTKQSQIIWJC-UOCPJPGKSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-19-25(35)26(36)29(38-19)34-17-23(21-5-3-2-4-6-21)24-27(30-18-31-28(24)34)32-22-9-7-20(8-10-22)11-12-33-13-15-37-16-14-33/h2-10,17-19,25-26,29,35-36H,11-16H2,1H3,(H,30,31,32)/t19-,25-,26-,29-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 515.61 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-methyl-5-[4-[4-(2-morpholin-4-ylethyl)anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 18664741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).