4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide

C21H24F3N7O2 — CID 118053778

IUPAC4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide
SMILESN#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N7O2/c22-21(23,24)14-3-1-13(2-4-14)16(5-10-32)30-19(33)20(27)6-8-31(9-7-20)18-15(11-25)17(26)28-12-29-18/h1-4,12,16,32H,5-10,27H2,(H,30,33)(H2,26,28,29)/t16-/m0/s1
InChIKeyRQFYVMOJRLYTGF-INIZCTEOSA-N
MW463.46 g/mol
LogP1.49
Rot. Bonds6

About 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide

4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide (PubChem CID 118053778) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide
PubChem CID118053778
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide
SMILESN#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N7O2/c22-21(23,24)14-3-1-13(2-4-14)16(5-10-32)30-19(33)20(27)6-8-31(9-7-20)18-15(11-25)17(26)28-12-29-18/h1-4,12,16,32H,5-10,27H2,(H,30,33)(H2,26,28,29)/t16-/m0/s1
InChIKeyRQFYVMOJRLYTGF-INIZCTEOSA-N
XLogP1.49
TPSA154.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide (CID 118053778) is 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide is N#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide?
The InChIKey is RQFYVMOJRLYTGF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c22-21(23,24)14-3-1-13(2-4-14)16(5-10-32)30-19(33)20(27)6-8-31(9-7-20)18-15(11-25)17(26)28-12-29-18/h1-4,12,16,32H,5-10,27H2,(H,30,33)(H2,26,28,29)/t16-/m0/s1.
What are the key properties of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide?
4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 118053778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).