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

C21H33FN6O — CID 67034688

IUPAC1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one
SMILESCN(C1CCCCC1)C1CCCN([C@@H]2CCCN(c3ncnc(N)c3F)C2)C1=O
InChIInChI=1S/C21H33FN6O/c1-26(15-7-3-2-4-8-15)17-10-6-12-28(21(17)29)16-9-5-11-27(13-16)20-18(22)19(23)24-14-25-20/h14-17H,2-13H2,1H3,(H2,23,24,25)/t16-,17?/m1/s1
InChIKeySGKGJMSEVCTIGI-TZHYSIJRSA-N
MW404.53 g/mol
LogP2.42
Rot. Bonds4

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

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one (PubChem CID 67034688) has the molecular formula C21H33FN6O and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one
PubChem CID67034688
Molecular FormulaC21H33FN6O
Molecular Weight404.53 g/mol
Exact Mass404.27
IUPAC Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one
SMILESCN(C1CCCCC1)C1CCCN([C@@H]2CCCN(c3ncnc(N)c3F)C2)C1=O
InChIInChI=1S/C21H33FN6O/c1-26(15-7-3-2-4-8-15)17-10-6-12-28(21(17)29)16-9-5-11-27(13-16)20-18(22)19(23)24-14-25-20/h14-17H,2-13H2,1H3,(H2,23,24,25)/t16-,17?/m1/s1
InChIKeySGKGJMSEVCTIGI-TZHYSIJRSA-N
XLogP2.42
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-[cyclohexyl(methyl)amino]piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one (CID 67034688) is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one.
What is the SMILES notation for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one is CN(C1CCCCC1)C1CCCN([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-[cyclohexyl(methyl)amino]piperidin-2-one?
The InChIKey is SGKGJMSEVCTIGI-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H33FN6O/c1-26(15-7-3-2-4-8-15)17-10-6-12-28(21(17)29)16-9-5-11-27(13-16)20-18(22)19(23)24-14-25-20/h14-17H,2-13H2,1H3,(H2,23,24,25)/t16-,17?/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one?
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one has a molecular weight of 404.53 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 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-[cyclohexyl(methyl)amino]piperidin-2-one is sourced from PubChem (CID 67034688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).