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

C26H30N6O2S — CID 167461052

IUPAC(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol
SMILESNc1ncnc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1C[C@H](C2CCNCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O2S/c27-24-21-19(26-31-17(13-35-26)10-15-4-2-1-3-5-15)12-32(25(21)30-14-29-24)20-11-18(22(33)23(20)34)16-6-8-28-9-7-16/h1-5,12-14,16,18,20,22-23,28,33-34H,6-11H2,(H2,27,29,30)/t18-,20-,22-,23+/m1/s1
InChIKeyNZHJRBZQIPJBDA-URHOCTSQSA-N
MW490.63 g/mol
LogP3.01
Rot. Bonds5

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

(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol (PubChem CID 167461052) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol
PubChem CID167461052
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol
SMILESNc1ncnc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1C[C@H](C2CCNCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O2S/c27-24-21-19(26-31-17(13-35-26)10-15-4-2-1-3-5-15)12-32(25(21)30-14-29-24)20-11-18(22(33)23(20)34)16-6-8-28-9-7-16/h1-5,12-14,16,18,20,22-23,28,33-34H,6-11H2,(H2,27,29,30)/t18-,20-,22-,23+/m1/s1
InChIKeyNZHJRBZQIPJBDA-URHOCTSQSA-N
XLogP3.01
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol (CID 167461052) is (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol is Nc1ncnc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1C[C@H](C2CCNCC2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol?
The InChIKey is NZHJRBZQIPJBDA-URHOCTSQSA-N. The full InChI is InChI=1S/C26H30N6O2S/c27-24-21-19(26-31-17(13-35-26)10-15-4-2-1-3-5-15)12-32(25(21)30-14-29-24)20-11-18(22(33)23(20)34)16-6-8-28-9-7-16/h1-5,12-14,16,18,20,22-23,28,33-34H,6-11H2,(H2,27,29,30)/t18-,20-,22-,23+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol has a molecular weight of 490.63 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-piperidin-4-ylcyclopentane-1,2-diol is sourced from PubChem (CID 167461052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).