(1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol

C14H23ClN4O — CID 11808687

IUPAC(1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol
SMILESC[C@H](O)[C@@H]1C[C@H](CCNc2ncnc(Cl)c2N)C1(C)C
InChIInChI=1S/C14H23ClN4O/c1-8(20)10-6-9(14(10,2)3)4-5-17-13-11(16)12(15)18-7-19-13/h7-10,20H,4-6,16H2,1-3H3,(H,17,18,19)/t8-,9-,10-/m0/s1
InChIKeyGQTGJPVUFBLDAI-GUBZILKMSA-N
MW298.82 g/mol
LogP2.56
Rot. Bonds5

About (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol

(1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol (PubChem CID 11808687) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol
PubChem CID11808687
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name(1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol
SMILESC[C@H](O)[C@@H]1C[C@H](CCNc2ncnc(Cl)c2N)C1(C)C
InChIInChI=1S/C14H23ClN4O/c1-8(20)10-6-9(14(10,2)3)4-5-17-13-11(16)12(15)18-7-19-13/h7-10,20H,4-6,16H2,1-3H3,(H,17,18,19)/t8-,9-,10-/m0/s1
InChIKeyGQTGJPVUFBLDAI-GUBZILKMSA-N
XLogP2.56
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol?
The IUPAC name of (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol (CID 11808687) is (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol.
What is the SMILES notation for (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol?
The canonical SMILES for (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol is C[C@H](O)[C@@H]1C[C@H](CCNc2ncnc(Cl)c2N)C1(C)C.
What is the InChIKey of (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol?
The InChIKey is GQTGJPVUFBLDAI-GUBZILKMSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-8(20)10-6-9(14(10,2)3)4-5-17-13-11(16)12(15)18-7-19-13/h7-10,20H,4-6,16H2,1-3H3,(H,17,18,19)/t8-,9-,10-/m0/s1.
What are the key properties of (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol?
(1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol has a molecular weight of 298.82 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,3R)-3-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]-2,2-dimethylcyclobutyl]ethanol is sourced from PubChem (CID 11808687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).