(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one

C15H21F2N5O — CID 138511350

IUPAC(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one
SMILESC[C@@H]1CCCN([C@H]2CN(c3ncnc(N)c3F)CC[C@H]2F)C1=O
InChIInChI=1S/C15H21F2N5O/c1-9-3-2-5-22(15(9)23)11-7-21(6-4-10(11)16)14-12(17)13(18)19-8-20-14/h8-11H,2-7H2,1H3,(H2,18,19,20)/t9-,10-,11+/m1/s1
InChIKeyXYDZTIMCLYTCRM-MXWKQRLJSA-N
MW325.36 g/mol
LogP1.37
Rot. Bonds2

About (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one

(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one (PubChem CID 138511350) has the molecular formula C15H21F2N5O and a molecular weight of 325.36 g/mol. Its IUPAC name is (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one
PubChem CID138511350
Molecular FormulaC15H21F2N5O
Molecular Weight325.36 g/mol
Exact Mass325.17
IUPAC Name(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one
SMILESC[C@@H]1CCCN([C@H]2CN(c3ncnc(N)c3F)CC[C@H]2F)C1=O
InChIInChI=1S/C15H21F2N5O/c1-9-3-2-5-22(15(9)23)11-7-21(6-4-10(11)16)14-12(17)13(18)19-8-20-14/h8-11H,2-7H2,1H3,(H2,18,19,20)/t9-,10-,11+/m1/s1
InChIKeyXYDZTIMCLYTCRM-MXWKQRLJSA-N
XLogP1.37
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one?
The IUPAC name of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one (CID 138511350) is (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one.
What is the SMILES notation for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one?
The canonical SMILES for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one is C[C@@H]1CCCN([C@H]2CN(c3ncnc(N)c3F)CC[C@H]2F)C1=O.
What is the InChIKey of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one?
The InChIKey is XYDZTIMCLYTCRM-MXWKQRLJSA-N. The full InChI is InChI=1S/C15H21F2N5O/c1-9-3-2-5-22(15(9)23)11-7-21(6-4-10(11)16)14-12(17)13(18)19-8-20-14/h8-11H,2-7H2,1H3,(H2,18,19,20)/t9-,10-,11+/m1/s1.
What are the key properties of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one?
(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one has a molecular weight of 325.36 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one is sourced from PubChem (CID 138511350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).