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

C18H29FN6O — CID 67972594

IUPAC1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one
SMILESCC(C)(C)NC1CCCN([C@@H]2CCCN(c3ncnc(N)c3F)C2)C1=O
InChIInChI=1S/C18H29FN6O/c1-18(2,3)23-13-7-5-9-25(17(13)26)12-6-4-8-24(10-12)16-14(19)15(20)21-11-22-16/h11-13,23H,4-10H2,1-3H3,(H2,20,21,22)/t12-,13?/m1/s1
InChIKeyQYPSJUJWNQWKRX-PZORYLMUSA-N
MW364.47 g/mol
LogP1.55
Rot. Bonds3

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

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one (PubChem CID 67972594) has the molecular formula C18H29FN6O and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one
PubChem CID67972594
Molecular FormulaC18H29FN6O
Molecular Weight364.47 g/mol
Exact Mass364.24
IUPAC Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one
SMILESCC(C)(C)NC1CCCN([C@@H]2CCCN(c3ncnc(N)c3F)C2)C1=O
InChIInChI=1S/C18H29FN6O/c1-18(2,3)23-13-7-5-9-25(17(13)26)12-6-4-8-24(10-12)16-14(19)15(20)21-11-22-16/h11-13,23H,4-10H2,1-3H3,(H2,20,21,22)/t12-,13?/m1/s1
InChIKeyQYPSJUJWNQWKRX-PZORYLMUSA-N
XLogP1.55
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.55
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)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one (CID 67972594) is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one.
What is the SMILES notation for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one is CC(C)(C)NC1CCCN([C@@H]2CCCN(c3ncnc(N)c3F)C2)C1=O.
What is the InChIKey of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one?
The InChIKey is QYPSJUJWNQWKRX-PZORYLMUSA-N. The full InChI is InChI=1S/C18H29FN6O/c1-18(2,3)23-13-7-5-9-25(17(13)26)12-6-4-8-24(10-12)16-14(19)15(20)21-11-22-16/h11-13,23H,4-10H2,1-3H3,(H2,20,21,22)/t12-,13?/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one?
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one has a molecular weight of 364.47 g/mol, XLogP of 1.55, 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)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one is sourced from PubChem (CID 67972594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).