(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

C23H23N7O3 — CID 164951865

IUPAC(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
SMILESCc1nc2cc(CC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c2nccn12
InChIInChI=1S/C23H23N7O3/c1-12-28-16-10-13(2-4-14(16)21-25-7-9-29(12)21)3-5-17-18(31)19(32)23(33-17)30-8-6-15-20(24)26-11-27-22(15)30/h2,4,6-11,17-19,23,31-32H,3,5H2,1H3,(H2,24,26,27)/t17-,18-,19-,23-/m1/s1
InChIKeyYWBVVHCMCIFZGA-FZONSQQESA-N
MW445.48 g/mol
LogP1.77
Rot. Bonds4

About (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

(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 (PubChem CID 164951865) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164951865
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name(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
SMILESCc1nc2cc(CC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c2nccn12
InChIInChI=1S/C23H23N7O3/c1-12-28-16-10-13(2-4-14(16)21-25-7-9-29(12)21)3-5-17-18(31)19(32)23(33-17)30-8-6-15-20(24)26-11-27-22(15)30/h2,4,6-11,17-19,23,31-32H,3,5H2,1H3,(H2,24,26,27)/t17-,18-,19-,23-/m1/s1
InChIKeyYWBVVHCMCIFZGA-FZONSQQESA-N
XLogP1.77
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol
CID 138712537
(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
4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[2-(3-methylquinolin-7-yl)ethyl]cyclopentan-1-ol
CID 166776548
(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
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-quinoxalin-6-ylethyl)cyclopentane-1,2-diol
CID 166635108
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(isoquinolin-7-yloxymethyl)oxolane-3,4-diol
CID 140901704
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol
CID 175486945
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126637531
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,6-dichloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126638583
[1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid
CID 149147704

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2cc(CC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c2nccn12.
What is the InChIKey of (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?
The InChIKey is YWBVVHCMCIFZGA-FZONSQQESA-N. The full InChI is InChI=1S/C23H23N7O3/c1-12-28-16-10-13(2-4-14(16)21-25-7-9-29(12)21)3-5-17-18(31)19(32)23(33-17)30-8-6-15-20(24)26-11-27-22(15)30/h2,4,6-11,17-19,23,31-32H,3,5H2,1H3,(H2,24,26,27)/t17-,18-,19-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 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-(5-methylimidazo[1,2-c]quinazolin-8-yl)ethyl]oxolane-3,4-diol is sourced from PubChem (CID 164951865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).