[(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol

C16H24N6O — CID 167911871

IUPAC[(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCC(C)n1cc([C@@H]2CN(Cc3nccc(N)n3)C[C@H]2CO)cn1
InChIInChI=1S/C16H24N6O/c1-11(2)22-7-12(5-19-22)14-8-21(6-13(14)10-23)9-16-18-4-3-15(17)20-16/h3-5,7,11,13-14,23H,6,8-10H2,1-2H3,(H2,17,18,20)/t13-,14-/m0/s1
InChIKeyKZUOHVQWCFDUES-KBPBESRZSA-N
MW316.41 g/mol
LogP1.04
Rot. Bonds5

About [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 167911871) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID167911871
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name[(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCC(C)n1cc([C@@H]2CN(Cc3nccc(N)n3)C[C@H]2CO)cn1
InChIInChI=1S/C16H24N6O/c1-11(2)22-7-12(5-19-22)14-8-21(6-13(14)10-23)9-16-18-4-3-15(17)20-16/h3-5,7,11,13-14,23H,6,8-10H2,1-2H3,(H2,17,18,20)/t13-,14-/m0/s1
InChIKeyKZUOHVQWCFDUES-KBPBESRZSA-N
XLogP1.04
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 167911871) is [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol is CC(C)n1cc([C@@H]2CN(Cc3nccc(N)n3)C[C@H]2CO)cn1.
What is the InChIKey of [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is KZUOHVQWCFDUES-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N6O/c1-11(2)22-7-12(5-19-22)14-8-21(6-13(14)10-23)9-16-18-4-3-15(17)20-16/h3-5,7,11,13-14,23H,6,8-10H2,1-2H3,(H2,17,18,20)/t13-,14-/m0/s1.
What are the key properties of [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 316.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[(4-aminopyrimidin-2-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 167911871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).