2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol

C19H19ClN4O4 — CID 175493243

IUPAC2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2C1OC(C2OCCc3cc(Cl)ccc32)C(O)C1O
InChIInChI=1S/C19H19ClN4O4/c20-10-1-2-11-9(7-10)4-6-27-15(11)16-13(25)14(26)19(28-16)24-5-3-12-17(21)22-8-23-18(12)24/h1-3,5,7-8,13-16,19,25-26H,4,6H2,(H2,21,22,23)
InChIKeyMURBFVDKWOUNSQ-UHFFFAOYSA-N
MW402.84 g/mol
LogP1.60
Rot. Bonds2

About 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol

2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol (PubChem CID 175493243) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol
PubChem CID175493243
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2C1OC(C2OCCc3cc(Cl)ccc32)C(O)C1O
InChIInChI=1S/C19H19ClN4O4/c20-10-1-2-11-9(7-10)4-6-27-15(11)16-13(25)14(26)19(28-16)24-5-3-12-17(21)22-8-23-18(12)24/h1-3,5,7-8,13-16,19,25-26H,4,6H2,(H2,21,22,23)
InChIKeyMURBFVDKWOUNSQ-UHFFFAOYSA-N
XLogP1.60
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
CID 155310836
(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 165062759
7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 159824173
(3R)-3-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-3H-2-benzofuran-1-one
CID 165024101
7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine;(2S,3S,4R,5R)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;methane
CID 159006274
7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 165062758
7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 139488504
(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488492
(2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488438
(1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol
CID 139488502
7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R,4S)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol;methane
CID 165105816
(2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488585

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol?
The IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol (CID 175493243) is 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol.
What is the SMILES notation for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol?
The canonical SMILES for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol is Nc1ncnc2c1ccn2C1OC(C2OCCc3cc(Cl)ccc32)C(O)C1O.
What is the InChIKey of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol?
The InChIKey is MURBFVDKWOUNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c20-10-1-2-11-9(7-10)4-6-27-15(11)16-13(25)14(26)19(28-16)24-5-3-12-17(21)22-8-23-18(12)24/h1-3,5,7-8,13-16,19,25-26H,4,6H2,(H2,21,22,23).
What are the key properties of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol?
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol has a molecular weight of 402.84 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 175493243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).