2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol

C17H21ClN4O2 — CID 57228343

IUPAC2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(N[C@@H]2CC[C@H](CCO)C2)n1
InChIInChI=1S/C17H21ClN4O2/c18-12-2-5-14(6-3-12)24-15-10-20-17(19)22-16(15)21-13-4-1-11(9-13)7-8-23/h2-3,5-6,10-11,13,23H,1,4,7-9H2,(H3,19,20,21,22)/t11-,13-/m1/s1
InChIKeyRLBDHOOKZSUTDK-DGCLKSJQSA-N
MW348.83 g/mol
LogP3.47
Rot. Bonds6

About 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol

2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol (PubChem CID 57228343) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol.

Molecular Properties

Compound Name2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol
PubChem CID57228343
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(N[C@@H]2CC[C@H](CCO)C2)n1
InChIInChI=1S/C17H21ClN4O2/c18-12-2-5-14(6-3-12)24-15-10-20-17(19)22-16(15)21-13-4-1-11(9-13)7-8-23/h2-3,5-6,10-11,13,23H,1,4,7-9H2,(H3,19,20,21,22)/t11-,13-/m1/s1
InChIKeyRLBDHOOKZSUTDK-DGCLKSJQSA-N
XLogP3.47
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The IUPAC name of 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol (CID 57228343) is 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol.
What is the SMILES notation for 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The canonical SMILES for 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol is Nc1ncc(Oc2ccc(Cl)cc2)c(N[C@@H]2CC[C@H](CCO)C2)n1.
What is the InChIKey of 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The InChIKey is RLBDHOOKZSUTDK-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-12-2-5-14(6-3-12)24-15-10-20-17(19)22-16(15)21-13-4-1-11(9-13)7-8-23/h2-3,5-6,10-11,13,23H,1,4,7-9H2,(H3,19,20,21,22)/t11-,13-/m1/s1.
What are the key properties of 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol has a molecular weight of 348.83 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol is sourced from PubChem (CID 57228343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).