(1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C18H22N6O2 — CID 134417152

IUPAC(1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESNc1ccc(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1
InChIInChI=1S/C18H22N6O2/c19-14-4-2-10(8-21-14)1-3-11-7-13(16(26)15(11)25)24-6-5-12-17(20)22-9-23-18(12)24/h2,4-6,8-9,11,13,15-16,25-26H,1,3,7H2,(H2,19,21)(H2,20,22,23)/t11-,13+,15+,16-/m0/s1
InChIKeyCKDKKHTYJFBKPI-ZCDTZLGTSA-N
MW354.41 g/mol
LogP0.91
Rot. Bonds4

About (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 134417152) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID134417152
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESNc1ccc(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1
InChIInChI=1S/C18H22N6O2/c19-14-4-2-10(8-21-14)1-3-11-7-13(16(26)15(11)25)24-6-5-12-17(20)22-9-23-18(12)24/h2,4-6,8-9,11,13,15-16,25-26H,1,3,7H2,(H2,19,21)(H2,20,22,23)/t11-,13+,15+,16-/m0/s1
InChIKeyCKDKKHTYJFBKPI-ZCDTZLGTSA-N
XLogP0.91
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 134417152) is (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is Nc1ccc(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1.
What is the InChIKey of (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is CKDKKHTYJFBKPI-ZCDTZLGTSA-N. The full InChI is InChI=1S/C18H22N6O2/c19-14-4-2-10(8-21-14)1-3-11-7-13(16(26)15(11)25)24-6-5-12-17(20)22-9-23-18(12)24/h2,4-6,8-9,11,13,15-16,25-26H,1,3,7H2,(H2,19,21)(H2,20,22,23)/t11-,13+,15+,16-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 354.41 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 134417152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).