(1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol

C22H23ClN6OS — CID 167461821

IUPAC(1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol
SMILESNC[C@H]1C[C@@H](n2cc(-c3nc(Cc4ccccc4)cs3)c3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C22H23ClN6OS/c23-22-27-19(25)18-16(21-26-14(11-31-21)6-12-4-2-1-3-5-12)10-29(20(18)28-22)15-7-13(9-24)17(30)8-15/h1-5,10-11,13,15,17,30H,6-9,24H2,(H2,25,27,28)/t13-,15-,17+/m1/s1
InChIKeyCEMPBCIAPQVGPD-UNEWFSDZSA-N
MW454.99 g/mol
LogP3.65
Rot. Bonds5

About (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol

(1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol (PubChem CID 167461821) has the molecular formula C22H23ClN6OS and a molecular weight of 454.99 g/mol. Its IUPAC name is (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol
PubChem CID167461821
Molecular FormulaC22H23ClN6OS
Molecular Weight454.99 g/mol
Exact Mass454.13
IUPAC Name(1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol
SMILESNC[C@H]1C[C@@H](n2cc(-c3nc(Cc4ccccc4)cs3)c3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C22H23ClN6OS/c23-22-27-19(25)18-16(21-26-14(11-31-21)6-12-4-2-1-3-5-12)10-29(20(18)28-22)15-7-13(9-24)17(30)8-15/h1-5,10-11,13,15,17,30H,6-9,24H2,(H2,25,27,28)/t13-,15-,17+/m1/s1
InChIKeyCEMPBCIAPQVGPD-UNEWFSDZSA-N
XLogP3.65
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol (CID 167461821) is (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol is NC[C@H]1C[C@@H](n2cc(-c3nc(Cc4ccccc4)cs3)c3c(N)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol?
The InChIKey is CEMPBCIAPQVGPD-UNEWFSDZSA-N. The full InChI is InChI=1S/C22H23ClN6OS/c23-22-27-19(25)18-16(21-26-14(11-31-21)6-12-4-2-1-3-5-12)10-29(20(18)28-22)15-7-13(9-24)17(30)8-15/h1-5,10-11,13,15,17,30H,6-9,24H2,(H2,25,27,28)/t13-,15-,17+/m1/s1.
What are the key properties of (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol?
(1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol has a molecular weight of 454.99 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol is sourced from PubChem (CID 167461821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).