[(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol

C17H27N5O — CID 97123315

IUPAC[(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CC[C@]1(CO)CCCN(c2cc(N3CCCC3)nc(N)n2)C1
InChIInChI=1S/C17H27N5O/c1-2-6-17(13-23)7-5-10-22(12-17)15-11-14(19-16(18)20-15)21-8-3-4-9-21/h2,11,23H,1,3-10,12-13H2,(H2,18,19,20)/t17-/m0/s1
InChIKeyIKLYFXHYJZNXOQ-KRWDZBQOSA-N
MW317.44 g/mol
LogP1.81
Rot. Bonds5

About [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol

[(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol (PubChem CID 97123315) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol
PubChem CID97123315
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name[(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CC[C@]1(CO)CCCN(c2cc(N3CCCC3)nc(N)n2)C1
InChIInChI=1S/C17H27N5O/c1-2-6-17(13-23)7-5-10-22(12-17)15-11-14(19-16(18)20-15)21-8-3-4-9-21/h2,11,23H,1,3-10,12-13H2,(H2,18,19,20)/t17-/m0/s1
InChIKeyIKLYFXHYJZNXOQ-KRWDZBQOSA-N
XLogP1.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol (CID 97123315) is [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol is C=CC[C@]1(CO)CCCN(c2cc(N3CCCC3)nc(N)n2)C1.
What is the InChIKey of [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol?
The InChIKey is IKLYFXHYJZNXOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27N5O/c1-2-6-17(13-23)7-5-10-22(12-17)15-11-14(19-16(18)20-15)21-8-3-4-9-21/h2,11,23H,1,3-10,12-13H2,(H2,18,19,20)/t17-/m0/s1.
What are the key properties of [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol?
[(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol has a molecular weight of 317.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol is sourced from PubChem (CID 97123315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).