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

C23H29FN6O2 — CID 66990817

IUPACtert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@H](N(C(=O)O)C(C)(C)C)CC[C@@H]2C)n1
InChIInChI=1S/C23H29FN6O2/c1-14-6-9-17(30(22(31)32)23(2,3)4)13-29(14)20-11-19(27-21(26-5)28-20)15-7-8-16(12-25)18(24)10-15/h7-8,10-11,14,17H,6,9,13H2,1-5H3,(H,31,32)(H,26,27,28)/t14-,17+/m0/s1
InChIKeyZEDVNKFAHLBEQP-WMLDXEAASA-N
MW440.52 g/mol
LogP4.33
Rot. Bonds4

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

tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid (PubChem CID 66990817) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid
PubChem CID66990817
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Nametert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@H](N(C(=O)O)C(C)(C)C)CC[C@@H]2C)n1
InChIInChI=1S/C23H29FN6O2/c1-14-6-9-17(30(22(31)32)23(2,3)4)13-29(14)20-11-19(27-21(26-5)28-20)15-7-8-16(12-25)18(24)10-15/h7-8,10-11,14,17H,6,9,13H2,1-5H3,(H,31,32)(H,26,27,28)/t14-,17+/m0/s1
InChIKeyZEDVNKFAHLBEQP-WMLDXEAASA-N
XLogP4.33
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid (CID 66990817) is tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid is CNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@H](N(C(=O)O)C(C)(C)C)CC[C@@H]2C)n1.
What is the InChIKey of tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid?
The InChIKey is ZEDVNKFAHLBEQP-WMLDXEAASA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-14-6-9-17(30(22(31)32)23(2,3)4)13-29(14)20-11-19(27-21(26-5)28-20)15-7-8-16(12-25)18(24)10-15/h7-8,10-11,14,17H,6,9,13H2,1-5H3,(H,31,32)(H,26,27,28)/t14-,17+/m0/s1.
What are the key properties of tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid?
tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid has a molecular weight of 440.52 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 66990817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).