1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C19H22FN5O3 — CID 21070503

IUPAC1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1cccc(F)c1C(=O)c1ccnc(NC2CN(C(C)=O)CCC2N)n1
InChIInChI=1S/C19H22FN5O3/c1-11(26)25-9-7-13(21)15(10-25)24-19-22-8-6-14(23-19)18(27)17-12(20)4-3-5-16(17)28-2/h3-6,8,13,15H,7,9-10,21H2,1-2H3,(H,22,23,24)
InChIKeyRLMQHXUHNBPNRX-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.22
Rot. Bonds5

About 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 21070503) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID21070503
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1cccc(F)c1C(=O)c1ccnc(NC2CN(C(C)=O)CCC2N)n1
InChIInChI=1S/C19H22FN5O3/c1-11(26)25-9-7-13(21)15(10-25)24-19-22-8-6-14(23-19)18(27)17-12(20)4-3-5-16(17)28-2/h3-6,8,13,15H,7,9-10,21H2,1-2H3,(H,22,23,24)
InChIKeyRLMQHXUHNBPNRX-UHFFFAOYSA-N
XLogP1.22
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 21070503) is 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is COc1cccc(F)c1C(=O)c1ccnc(NC2CN(C(C)=O)CCC2N)n1.
What is the InChIKey of 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is RLMQHXUHNBPNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-11(26)25-9-7-13(21)15(10-25)24-19-22-8-6-14(23-19)18(27)17-12(20)4-3-5-16(17)28-2/h3-6,8,13,15H,7,9-10,21H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 387.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 21070503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).