(1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol

C26H27ClN6O2S — CID 167461988

IUPAC(1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol
SMILESNc1nc(Cl)nc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1CC(=C2CCNCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H27ClN6O2S/c27-26-31-23(28)20-18(25-30-16(13-36-25)10-14-4-2-1-3-5-14)12-33(24(20)32-26)19-11-17(21(34)22(19)35)15-6-8-29-9-7-15/h1-5,12-13,19,21-22,29,34-35H,6-11H2,(H2,28,31,32)/t19-,21-,22+/m1/s1
InChIKeyZZCFIYKICZTQIS-FCEUIQTBSA-N
MW523.06 g/mol
LogP3.73
Rot. Bonds4

About (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol

(1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol (PubChem CID 167461988) has the molecular formula C26H27ClN6O2S and a molecular weight of 523.06 g/mol. Its IUPAC name is (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol
PubChem CID167461988
Molecular FormulaC26H27ClN6O2S
Molecular Weight523.06 g/mol
Exact Mass522.16
IUPAC Name(1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol
SMILESNc1nc(Cl)nc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1CC(=C2CCNCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H27ClN6O2S/c27-26-31-23(28)20-18(25-30-16(13-36-25)10-14-4-2-1-3-5-14)12-33(24(20)32-26)19-11-17(21(34)22(19)35)15-6-8-29-9-7-15/h1-5,12-13,19,21-22,29,34-35H,6-11H2,(H2,28,31,32)/t19-,21-,22+/m1/s1
InChIKeyZZCFIYKICZTQIS-FCEUIQTBSA-N
XLogP3.73
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol (CID 167461988) is (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol is Nc1nc(Cl)nc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1CC(=C2CCNCC2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol?
The InChIKey is ZZCFIYKICZTQIS-FCEUIQTBSA-N. The full InChI is InChI=1S/C26H27ClN6O2S/c27-26-31-23(28)20-18(25-30-16(13-36-25)10-14-4-2-1-3-5-14)12-33(24(20)32-26)19-11-17(21(34)22(19)35)15-6-8-29-9-7-15/h1-5,12-13,19,21-22,29,34-35H,6-11H2,(H2,28,31,32)/t19-,21-,22+/m1/s1.
What are the key properties of (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol?
(1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol has a molecular weight of 523.06 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylidenecyclopentane-1,2-diol is sourced from PubChem (CID 167461988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).