(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

C25H26ClN5O3 — CID 126637574

IUPAC(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
SMILESO[C@@H]1[C@H](O)[C@@H](CCc2ccc3ccc(NCC4CC4)nc3c2)O[C@H]1n1ccc2c(Cl)ncnc21
InChIInChI=1S/C25H26ClN5O3/c26-23-17-9-10-31(24(17)29-13-28-23)25-22(33)21(32)19(34-25)7-4-14-3-5-16-6-8-20(30-18(16)11-14)27-12-15-1-2-15/h3,5-6,8-11,13,15,19,21-22,25,32-33H,1-2,4,7,12H2,(H,27,30)/t19-,21-,22-,25-/m1/s1
InChIKeyKVKFNEYWJUDSHS-PTGPVQHPSA-N
MW479.97 g/mol
LogP3.71
Rot. Bonds7

About (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

(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 (PubChem CID 126637574) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126637574
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name(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
SMILESO[C@@H]1[C@H](O)[C@@H](CCc2ccc3ccc(NCC4CC4)nc3c2)O[C@H]1n1ccc2c(Cl)ncnc21
InChIInChI=1S/C25H26ClN5O3/c26-23-17-9-10-31(24(17)29-13-28-23)25-22(33)21(32)19(34-25)7-4-14-3-5-16-6-8-20(30-18(16)11-14)27-12-15-1-2-15/h3,5-6,8-11,13,15,19,21-22,25,32-33H,1-2,4,7,12H2,(H,27,30)/t19-,21-,22-,25-/m1/s1
InChIKeyKVKFNEYWJUDSHS-PTGPVQHPSA-N
XLogP3.71
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
CID 126637880
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
CID 170295808
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol;hydrochloride
CID 162314311
7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol
CID 145263938
(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 152941769
7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol
CID 145263868
N-(cyclopropylmethyl)-7-[2-[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]ethyl]quinolin-2-amine
CID 166776430
N-(cyclopropylmethyl)-7-[2-[3-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]ethyl]quinolin-2-amine
CID 155175220
(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
methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate
CID 155315071
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol
CID 163759892

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1[C@H](O)[C@@H](CCc2ccc3ccc(NCC4CC4)nc3c2)O[C@H]1n1ccc2c(Cl)ncnc21.
What is the InChIKey of (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?
The InChIKey is KVKFNEYWJUDSHS-PTGPVQHPSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c26-23-17-9-10-31(24(17)29-13-28-23)25-22(33)21(32)19(34-25)7-4-14-3-5-16-6-8-20(30-18(16)11-14)27-12-15-1-2-15/h3,5-6,8-11,13,15,19,21-22,25,32-33H,1-2,4,7,12H2,(H,27,30)/t19-,21-,22-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.97 g/mol, XLogP of 3.71, 7 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-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]oxolane-3,4-diol is sourced from PubChem (CID 126637574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).