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

C27H31N5O4 — CID 18664751

IUPAC(2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)CCc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C27H31N5O4/c1-31(2)13-12-17-8-10-19(11-9-17)30-25-22-20(18-6-4-3-5-7-18)14-32(26(22)29-16-28-25)27-24(35)23(34)21(15-33)36-27/h3-11,14,16,21,23-24,27,33-35H,12-13,15H2,1-2H3,(H,28,29,30)/t21-,23+,24+,27+/m0/s1
InChIKeyXGDBZMMJHOGOFU-UCXAEWMPSA-N
MW489.58 g/mol
LogP2.56
Rot. Bonds8

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

(2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 18664751) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID18664751
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)CCc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C27H31N5O4/c1-31(2)13-12-17-8-10-19(11-9-17)30-25-22-20(18-6-4-3-5-7-18)14-32(26(22)29-16-28-25)27-24(35)23(34)21(15-33)36-27/h3-11,14,16,21,23-24,27,33-35H,12-13,15H2,1-2H3,(H,28,29,30)/t21-,23+,24+,27+/m0/s1
InChIKeyXGDBZMMJHOGOFU-UCXAEWMPSA-N
XLogP2.56
TPSA115.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
CID 175677556
(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
(2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 57301565
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 18664739
(2R,3R,4S,5R)-2-[4-anilino-5-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57123360
(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
2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
CID 54091951
(2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 175677591
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 175677527
(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 18664751) is (2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CN(C)CCc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XGDBZMMJHOGOFU-UCXAEWMPSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-31(2)13-12-17-8-10-19(11-9-17)30-25-22-20(18-6-4-3-5-7-18)14-32(26(22)29-16-28-25)27-24(35)23(34)21(15-33)36-27/h3-11,14,16,21,23-24,27,33-35H,12-13,15H2,1-2H3,(H,28,29,30)/t21-,23+,24+,27+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 489.58 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 18664751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).