[(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol

C13H23N5O — CID 72849417

IUPAC[(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol
SMILESCC(C)c1cc(N[C@@H]2C[C@@H](CO)N(C)C2)nc(N)n1
InChIInChI=1S/C13H23N5O/c1-8(2)11-5-12(17-13(14)16-11)15-9-4-10(7-19)18(3)6-9/h5,8-10,19H,4,6-7H2,1-3H3,(H3,14,15,16,17)/t9-,10+/m1/s1
InChIKeyIQWQJJBFHLMIAZ-ZJUUUORDSA-N
MW265.36 g/mol
LogP0.66
Rot. Bonds4

About [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol

[(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol (PubChem CID 72849417) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol
PubChem CID72849417
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name[(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol
SMILESCC(C)c1cc(N[C@@H]2C[C@@H](CO)N(C)C2)nc(N)n1
InChIInChI=1S/C13H23N5O/c1-8(2)11-5-12(17-13(14)16-11)15-9-4-10(7-19)18(3)6-9/h5,8-10,19H,4,6-7H2,1-3H3,(H3,14,15,16,17)/t9-,10+/m1/s1
InChIKeyIQWQJJBFHLMIAZ-ZJUUUORDSA-N
XLogP0.66
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol (CID 72849417) is [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol is CC(C)c1cc(N[C@@H]2C[C@@H](CO)N(C)C2)nc(N)n1.
What is the InChIKey of [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol?
The InChIKey is IQWQJJBFHLMIAZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23N5O/c1-8(2)11-5-12(17-13(14)16-11)15-9-4-10(7-19)18(3)6-9/h5,8-10,19H,4,6-7H2,1-3H3,(H3,14,15,16,17)/t9-,10+/m1/s1.
What are the key properties of [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol?
[(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 265.36 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[(2-amino-6-propan-2-ylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 72849417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).