[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid

C19H21FN6O2 — CID 118273241

IUPAC[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@H](C)C[C@@H](NC(=O)O)C2)n1
InChIInChI=1S/C19H21FN6O2/c1-11-5-14(23-19(27)28)10-26(9-11)17-7-16(24-18(22-2)25-17)12-3-4-13(8-21)15(20)6-12/h3-4,6-7,11,14,23H,5,9-10H2,1-2H3,(H,27,28)(H,22,24,25)/t11-,14-/m1/s1
InChIKeyWRRGSFZKUFVEQE-BXUZGUMPSA-N
MW384.42 g/mol
LogP2.68
Rot. Bonds4

About [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid

[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid (PubChem CID 118273241) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid
PubChem CID118273241
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@H](C)C[C@@H](NC(=O)O)C2)n1
InChIInChI=1S/C19H21FN6O2/c1-11-5-14(23-19(27)28)10-26(9-11)17-7-16(24-18(22-2)25-17)12-3-4-13(8-21)15(20)6-12/h3-4,6-7,11,14,23H,5,9-10H2,1-2H3,(H,27,28)(H,22,24,25)/t11-,14-/m1/s1
InChIKeyWRRGSFZKUFVEQE-BXUZGUMPSA-N
XLogP2.68
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid (CID 118273241) is [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid is CNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@H](C)C[C@@H](NC(=O)O)C2)n1.
What is the InChIKey of [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid?
The InChIKey is WRRGSFZKUFVEQE-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H21FN6O2/c1-11-5-14(23-19(27)28)10-26(9-11)17-7-16(24-18(22-2)25-17)12-3-4-13(8-21)15(20)6-12/h3-4,6-7,11,14,23H,5,9-10H2,1-2H3,(H,27,28)(H,22,24,25)/t11-,14-/m1/s1.
What are the key properties of [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid?
[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid has a molecular weight of 384.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 118273241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).