benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate

C24H23FN6O2 — CID 58504428

IUPACbenzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESN#Cc1ccc(-c2cc(N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)nc(N)n2)cc1F
InChIInChI=1S/C24H23FN6O2/c25-20-11-17(8-9-18(20)13-26)21-12-22(30-23(27)29-21)31-10-4-7-19(14-31)28-24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,14-15H2,(H,28,32)(H2,27,29,30)/t19-/m1/s1
InChIKeyWKQHYBLBWOXCSS-LJQANCHMSA-N
MW446.49 g/mol
LogP3.63
Rot. Bonds5

About benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate

benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 58504428) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID58504428
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Namebenzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESN#Cc1ccc(-c2cc(N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)nc(N)n2)cc1F
InChIInChI=1S/C24H23FN6O2/c25-20-11-17(8-9-18(20)13-26)21-12-22(30-23(27)29-21)31-10-4-7-19(14-31)28-24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,14-15H2,(H,28,32)(H2,27,29,30)/t19-/m1/s1
InChIKeyWKQHYBLBWOXCSS-LJQANCHMSA-N
XLogP3.63
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 58504428) is benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate is N#Cc1ccc(-c2cc(N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)nc(N)n2)cc1F.
What is the InChIKey of benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is WKQHYBLBWOXCSS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23FN6O2/c25-20-11-17(8-9-18(20)13-26)21-12-22(30-23(27)29-21)31-10-4-7-19(14-31)28-24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,14-15H2,(H,28,32)(H2,27,29,30)/t19-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 446.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58504428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).