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

C30H37N5O3 — CID 175677556

IUPAC(2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESCCN(CC)CCCc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H37N5O3/c1-4-34(5-2)17-9-10-21-13-15-23(16-14-21)33-28-25-24(22-11-7-6-8-12-22)18-35(29(25)32-19-31-28)30-27(37)26(36)20(3)38-30/h6-8,11-16,18-20,26-27,30,36-37H,4-5,9-10,17H2,1-3H3,(H,31,32,33)/t20-,26-,27-,30-/m1/s1
InChIKeyOIAIIBXYXBQKGA-OEGZMODRSA-N
MW515.66 g/mol
LogP4.76
Rot. Bonds10

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

(2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (PubChem CID 175677556) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
PubChem CID175677556
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name(2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESCCN(CC)CCCc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H37N5O3/c1-4-34(5-2)17-9-10-21-13-15-23(16-14-21)33-28-25-24(22-11-7-6-8-12-22)18-35(29(25)32-19-31-28)30-27(37)26(36)20(3)38-30/h6-8,11-16,18-20,26-27,30,36-37H,4-5,9-10,17H2,1-3H3,(H,31,32,33)/t20-,26-,27-,30-/m1/s1
InChIKeyOIAIIBXYXBQKGA-OEGZMODRSA-N
XLogP4.76
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
CID 54091951
(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
(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
(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,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
CID 57225577
(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)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 175677591
N-(cyclopropylmethyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 11676479
7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 10813093
(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
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]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-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is CCN(CC)CCCc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The InChIKey is OIAIIBXYXBQKGA-OEGZMODRSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-4-34(5-2)17-9-10-21-13-15-23(16-14-21)33-28-25-24(22-11-7-6-8-12-22)18-35(29(25)32-19-31-28)30-27(37)26(36)20(3)38-30/h6-8,11-16,18-20,26-27,30,36-37H,4-5,9-10,17H2,1-3H3,(H,31,32,33)/t20-,26-,27-,30-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol has a molecular weight of 515.66 g/mol, XLogP of 4.76, 10 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-[4-[3-(diethylamino)propyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 175677556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).