N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine

C28H26ClF2N5O2S — CID 68706238

IUPACN-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine
SMILESNc1cc(F)ccc1CC1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)c(Cl)c4)n3)cc2)CC1
InChIInChI=1S/C28H26ClF2N5O2S/c29-24-16-20(2-8-25(24)31)27-9-12-33-28(35-27)34-22-4-6-23(7-5-22)39(37,38)36-13-10-18(11-14-36)15-19-1-3-21(30)17-26(19)32/h1-9,12,16-18H,10-11,13-15,32H2,(H,33,34,35)
InChIKeyODOPNYFHZFHLAR-UHFFFAOYSA-N
MW570.07 g/mol
LogP6.04
Rot. Bonds7

About N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine

N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine (PubChem CID 68706238) has the molecular formula C28H26ClF2N5O2S and a molecular weight of 570.07 g/mol. Its IUPAC name is N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine
PubChem CID68706238
Molecular FormulaC28H26ClF2N5O2S
Molecular Weight570.07 g/mol
Exact Mass569.15
IUPAC NameN-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine
SMILESNc1cc(F)ccc1CC1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)c(Cl)c4)n3)cc2)CC1
InChIInChI=1S/C28H26ClF2N5O2S/c29-24-16-20(2-8-25(24)31)27-9-12-33-28(35-27)34-22-4-6-23(7-5-22)39(37,38)36-13-10-18(11-14-36)15-19-1-3-21(30)17-26(19)32/h1-9,12,16-18H,10-11,13-15,32H2,(H,33,34,35)
InChIKeyODOPNYFHZFHLAR-UHFFFAOYSA-N
XLogP6.04
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.07
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine (CID 68706238) is N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine is Nc1cc(F)ccc1CC1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)c(Cl)c4)n3)cc2)CC1.
What is the InChIKey of N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine?
The InChIKey is ODOPNYFHZFHLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O2S/c29-24-16-20(2-8-25(24)31)27-9-12-33-28(35-27)34-22-4-6-23(7-5-22)39(37,38)36-13-10-18(11-14-36)15-19-1-3-21(30)17-26(19)32/h1-9,12,16-18H,10-11,13-15,32H2,(H,33,34,35).
What are the key properties of N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine?
N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine has a molecular weight of 570.07 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-chloro-4-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 68706238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).