(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol

C24H26N6O4 — CID 138712537

IUPAC(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol
SMILESC[C@H]1CNc2nc3cc(CC[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)ccc3cc2O1
InChIInChI=1S/C24H26N6O4/c1-12-10-26-22-18(33-12)9-14-4-2-13(8-16(14)29-22)3-5-17-19(31)20(32)24(34-17)30-7-6-15-21(25)27-11-28-23(15)30/h2,4,6-9,11-12,17,19-20,24,31-32H,3,5,10H2,1H3,(H,26,29)(H2,25,27,28)/t12-,17+,19+,20+,24+/m0/s1
InChIKeyLDDZBAYNLSPXAN-IVZXMILDSA-N
MW462.51 g/mol
LogP2.01
Rot. Bonds4

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol (PubChem CID 138712537) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol
PubChem CID138712537
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol
SMILESC[C@H]1CNc2nc3cc(CC[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)ccc3cc2O1
InChIInChI=1S/C24H26N6O4/c1-12-10-26-22-18(33-12)9-14-4-2-13(8-16(14)29-22)3-5-17-19(31)20(32)24(34-17)30-7-6-15-21(25)27-11-28-23(15)30/h2,4,6-9,11-12,17,19-20,24,31-32H,3,5,10H2,1H3,(H,26,29)(H2,25,27,28)/t12-,17+,19+,20+,24+/m0/s1
InChIKeyLDDZBAYNLSPXAN-IVZXMILDSA-N
XLogP2.01
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2R)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138712553
7-[3-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138712581
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-cyclopenta[b]quinolin-6-yl)ethyl]oxolane-3,4-diol
CID 164951864
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(5-methylimidazo[1,2-c]quinazolin-8-yl)ethyl]oxolane-3,4-diol
CID 164951865
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(3S)-3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138682276
7-[5-[2-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]quinolin-7-yl)ethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155362922
4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[2-(3-methylquinolin-7-yl)ethyl]cyclopentan-1-ol
CID 166776548
(2S)-7-ethyl-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinoline
CID 138712547
7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138713003
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]oxolane-3,4-diol
CID 126637574
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-cyclopropyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 155362816

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol (CID 138712537) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol is C[C@H]1CNc2nc3cc(CC[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)ccc3cc2O1.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol?
The InChIKey is LDDZBAYNLSPXAN-IVZXMILDSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-12-10-26-22-18(33-12)9-14-4-2-13(8-16(14)29-22)3-5-17-19(31)20(32)24(34-17)30-7-6-15-21(25)27-11-28-23(15)30/h2,4,6-9,11-12,17,19-20,24,31-32H,3,5,10H2,1H3,(H,26,29)(H2,25,27,28)/t12-,17+,19+,20+,24+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol has a molecular weight of 462.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol is sourced from PubChem (CID 138712537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).