1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one

C18H27FN6O2 — CID 67972595

IUPAC1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one
SMILESCC(C)(C)NC1CCCN([C@@H]2CCCN(c3ncnc(N)c3F)C2=O)C1=O
InChIInChI=1S/C18H27FN6O2/c1-18(2,3)23-11-6-4-8-24(16(11)26)12-7-5-9-25(17(12)27)15-13(19)14(20)21-10-22-15/h10-12,23H,4-9H2,1-3H3,(H2,20,21,22)/t11?,12-/m1/s1
InChIKeyMXWXWGGMZXTPKZ-PIJUOVFKSA-N
MW378.45 g/mol
LogP1.07
Rot. Bonds3

About 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one (PubChem CID 67972595) has the molecular formula C18H27FN6O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one
PubChem CID67972595
Molecular FormulaC18H27FN6O2
Molecular Weight378.45 g/mol
Exact Mass378.22
IUPAC Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one
SMILESCC(C)(C)NC1CCCN([C@@H]2CCCN(c3ncnc(N)c3F)C2=O)C1=O
InChIInChI=1S/C18H27FN6O2/c1-18(2,3)23-11-6-4-8-24(16(11)26)12-7-5-9-25(17(12)27)15-13(19)14(20)21-10-22-15/h10-12,23H,4-9H2,1-3H3,(H2,20,21,22)/t11?,12-/m1/s1
InChIKeyMXWXWGGMZXTPKZ-PIJUOVFKSA-N
XLogP1.07
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one (CID 67972595) is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one.
What is the SMILES notation for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one is CC(C)(C)NC1CCCN([C@@H]2CCCN(c3ncnc(N)c3F)C2=O)C1=O.
What is the InChIKey of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one?
The InChIKey is MXWXWGGMZXTPKZ-PIJUOVFKSA-N. The full InChI is InChI=1S/C18H27FN6O2/c1-18(2,3)23-11-6-4-8-24(16(11)26)12-7-5-9-25(17(12)27)15-13(19)14(20)21-10-22-15/h10-12,23H,4-9H2,1-3H3,(H2,20,21,22)/t11?,12-/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one?
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one has a molecular weight of 378.45 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one is sourced from PubChem (CID 67972595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).