1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one

C16H26FN5O — CID 134700480

IUPAC1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2ncc(F)c(N(C)C)n2)CC1
InChIInChI=1S/C16H26FN5O/c1-11(2)9-14(23)22-7-5-12(6-8-22)19-16-18-10-13(17)15(20-16)21(3)4/h10-12H,5-9H2,1-4H3,(H,18,19,20)
InChIKeyIENDGCXURCCVHF-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.13
Rot. Bonds5

About 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one

1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 134700480) has the molecular formula C16H26FN5O and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID134700480
Molecular FormulaC16H26FN5O
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Name1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2ncc(F)c(N(C)C)n2)CC1
InChIInChI=1S/C16H26FN5O/c1-11(2)9-14(23)22-7-5-12(6-8-22)19-16-18-10-13(17)15(20-16)21(3)4/h10-12H,5-9H2,1-4H3,(H,18,19,20)
InChIKeyIENDGCXURCCVHF-UHFFFAOYSA-N
XLogP2.13
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one (CID 134700480) is 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(Nc2ncc(F)c(N(C)C)n2)CC1.
What is the InChIKey of 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is IENDGCXURCCVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN5O/c1-11(2)9-14(23)22-7-5-12(6-8-22)19-16-18-10-13(17)15(20-16)21(3)4/h10-12H,5-9H2,1-4H3,(H,18,19,20).
What are the key properties of 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one?
1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 323.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 134700480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).