(1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol

C13H16ClN5O2 — CID 154761529

IUPAC(1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol
SMILESCOc1ncc(Cl)c(N[C@H]2C[C@@H](O)[C@@H]2n2cc(C)cn2)n1
InChIInChI=1S/C13H16ClN5O2/c1-7-4-16-19(6-7)11-9(3-10(11)20)17-12-8(14)5-15-13(18-12)21-2/h4-6,9-11,20H,3H2,1-2H3,(H,15,17,18)/t9-,10+,11+/m0/s1
InChIKeyOPQDUJBZTSWSMG-HBNTYKKESA-N
MW309.76 g/mol
LogP1.43
Rot. Bonds4

About (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol

(1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol (PubChem CID 154761529) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol
PubChem CID154761529
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name(1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol
SMILESCOc1ncc(Cl)c(N[C@H]2C[C@@H](O)[C@@H]2n2cc(C)cn2)n1
InChIInChI=1S/C13H16ClN5O2/c1-7-4-16-19(6-7)11-9(3-10(11)20)17-12-8(14)5-15-13(18-12)21-2/h4-6,9-11,20H,3H2,1-2H3,(H,15,17,18)/t9-,10+,11+/m0/s1
InChIKeyOPQDUJBZTSWSMG-HBNTYKKESA-N
XLogP1.43
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol?
The IUPAC name of (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol (CID 154761529) is (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol.
What is the SMILES notation for (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol?
The canonical SMILES for (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol is COc1ncc(Cl)c(N[C@H]2C[C@@H](O)[C@@H]2n2cc(C)cn2)n1.
What is the InChIKey of (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol?
The InChIKey is OPQDUJBZTSWSMG-HBNTYKKESA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-7-4-16-19(6-7)11-9(3-10(11)20)17-12-8(14)5-15-13(18-12)21-2/h4-6,9-11,20H,3H2,1-2H3,(H,15,17,18)/t9-,10+,11+/m0/s1.
What are the key properties of (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol?
(1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol has a molecular weight of 309.76 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2-(4-methylpyrazol-1-yl)cyclobutan-1-ol is sourced from PubChem (CID 154761529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).