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

C21H31FN6O2 — CID 67972045

IUPAC1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(NCC4CCCCC4)C3=O)C2=O)c1F
InChIInChI=1S/C21H31FN6O2/c22-17-18(23)25-13-26-19(17)28-11-5-9-16(21(28)30)27-10-4-8-15(20(27)29)24-12-14-6-2-1-3-7-14/h13-16,24H,1-12H2,(H2,23,25,26)/t15?,16-/m1/s1
InChIKeyIGQITYBQSRYOHL-OEMAIJDKSA-N
MW418.52 g/mol
LogP1.85
Rot. Bonds5

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

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one (PubChem CID 67972045) has the molecular formula C21H31FN6O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one
PubChem CID67972045
Molecular FormulaC21H31FN6O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(NCC4CCCCC4)C3=O)C2=O)c1F
InChIInChI=1S/C21H31FN6O2/c22-17-18(23)25-13-26-19(17)28-11-5-9-16(21(28)30)27-10-4-8-15(20(27)29)24-12-14-6-2-1-3-7-14/h13-16,24H,1-12H2,(H2,23,25,26)/t15?,16-/m1/s1
InChIKeyIGQITYBQSRYOHL-OEMAIJDKSA-N
XLogP1.85
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.85
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-(cyclohexylmethylamino)piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one (CID 67972045) is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one.
What is the SMILES notation for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one is Nc1ncnc(N2CCC[C@@H](N3CCCC(NCC4CCCCC4)C3=O)C2=O)c1F.
What is the InChIKey of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one?
The InChIKey is IGQITYBQSRYOHL-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H31FN6O2/c22-17-18(23)25-13-26-19(17)28-11-5-9-16(21(28)30)27-10-4-8-15(20(27)29)24-12-14-6-2-1-3-7-14/h13-16,24H,1-12H2,(H2,23,25,26)/t15?,16-/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one?
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one has a molecular weight of 418.52 g/mol, XLogP of 1.85, 5 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-(cyclohexylmethylamino)piperidin-2-one is sourced from PubChem (CID 67972045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).