[(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

C23H25FN6O — CID 86270820

IUPAC[(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(C)nc(N[C@@H]2CCCN(C(=O)c3c(F)cccc3-c3ncccn3)[C@H]2C)n1
InChIInChI=1S/C23H25FN6O/c1-14-13-15(2)28-23(27-14)29-19-9-5-12-30(16(19)3)22(31)20-17(7-4-8-18(20)24)21-25-10-6-11-26-21/h4,6-8,10-11,13,16,19H,5,9,12H2,1-3H3,(H,27,28,29)/t16-,19+/m0/s1
InChIKeyPGWAAWMSURLNEZ-QFBILLFUSA-N
MW420.49 g/mol
LogP3.79
Rot. Bonds4

About [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 86270820) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
PubChem CID86270820
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name[(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(C)nc(N[C@@H]2CCCN(C(=O)c3c(F)cccc3-c3ncccn3)[C@H]2C)n1
InChIInChI=1S/C23H25FN6O/c1-14-13-15(2)28-23(27-14)29-19-9-5-12-30(16(19)3)22(31)20-17(7-4-8-18(20)24)21-25-10-6-11-26-21/h4,6-8,10-11,13,16,19H,5,9,12H2,1-3H3,(H,27,28,29)/t16-,19+/m0/s1
InChIKeyPGWAAWMSURLNEZ-QFBILLFUSA-N
XLogP3.79
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (CID 86270820) is [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is Cc1cc(C)nc(N[C@@H]2CCCN(C(=O)c3c(F)cccc3-c3ncccn3)[C@H]2C)n1.
What is the InChIKey of [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The InChIKey is PGWAAWMSURLNEZ-QFBILLFUSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-14-13-15(2)28-23(27-14)29-19-9-5-12-30(16(19)3)22(31)20-17(7-4-8-18(20)24)21-25-10-6-11-26-21/h4,6-8,10-11,13,16,19H,5,9,12H2,1-3H3,(H,27,28,29)/t16-,19+/m0/s1.
What are the key properties of [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 420.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 86270820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).