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

C21H31FN6O2 — CID 67034691

IUPAC3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one
SMILESNc1ncnc(C2(NCC3CCCCC3)CCCN([C@@H]3CCCNC3=O)C2=O)c1F
InChIInChI=1S/C21H31FN6O2/c22-16-17(25-13-26-18(16)23)21(27-12-14-6-2-1-3-7-14)9-5-11-28(20(21)30)15-8-4-10-24-19(15)29/h13-15,27H,1-12H2,(H,24,29)(H2,23,25,26)/t15-,21?/m1/s1
InChIKeyOIJRDLJRHOURHV-RBFZIWAESA-N
MW418.52 g/mol
LogP1.46
Rot. Bonds5

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

3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one (PubChem CID 67034691) has the molecular formula C21H31FN6O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one
PubChem CID67034691
Molecular FormulaC21H31FN6O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one
SMILESNc1ncnc(C2(NCC3CCCCC3)CCCN([C@@H]3CCCNC3=O)C2=O)c1F
InChIInChI=1S/C21H31FN6O2/c22-16-17(25-13-26-18(16)23)21(27-12-14-6-2-1-3-7-14)9-5-11-28(20(21)30)15-8-4-10-24-19(15)29/h13-15,27H,1-12H2,(H,24,29)(H2,23,25,26)/t15-,21?/m1/s1
InChIKeyOIJRDLJRHOURHV-RBFZIWAESA-N
XLogP1.46
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one?
The IUPAC name of 3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one (CID 67034691) is 3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one.
What is the SMILES notation for 3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one?
The canonical SMILES for 3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one is Nc1ncnc(C2(NCC3CCCCC3)CCCN([C@@H]3CCCNC3=O)C2=O)c1F.
What is the InChIKey of 3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one?
The InChIKey is OIJRDLJRHOURHV-RBFZIWAESA-N. The full InChI is InChI=1S/C21H31FN6O2/c22-16-17(25-13-26-18(16)23)21(27-12-14-6-2-1-3-7-14)9-5-11-28(20(21)30)15-8-4-10-24-19(15)29/h13-15,27H,1-12H2,(H,24,29)(H2,23,25,26)/t15-,21?/m1/s1.
What are the key properties of 3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one?
3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one has a molecular weight of 418.52 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-5-fluoropyrimidin-4-yl)-3-(cyclohexylmethylamino)-1-[(3R)-2-oxopiperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 67034691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).