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

C29H29F2N5O3S — CID 68706910

IUPACN-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)N4CCC(Cc5ccc(F)cc5N)CC4)cc3)n2)cc1F
InChIInChI=1S/C29H29F2N5O3S/c1-39-28-9-3-21(17-25(28)31)27-10-13-33-29(35-27)34-23-5-7-24(8-6-23)40(37,38)36-14-11-19(12-15-36)16-20-2-4-22(30)18-26(20)32/h2-10,13,17-19H,11-12,14-16,32H2,1H3,(H,33,34,35)
InChIKeyOAJDSPJCXFYIJD-UHFFFAOYSA-N
MW565.65 g/mol
LogP5.40
Rot. Bonds8

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

N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine (PubChem CID 68706910) has the molecular formula C29H29F2N5O3S and a molecular weight of 565.65 g/mol. Its IUPAC name is N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
PubChem CID68706910
Molecular FormulaC29H29F2N5O3S
Molecular Weight565.65 g/mol
Exact Mass565.20
IUPAC NameN-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)N4CCC(Cc5ccc(F)cc5N)CC4)cc3)n2)cc1F
InChIInChI=1S/C29H29F2N5O3S/c1-39-28-9-3-21(17-25(28)31)27-10-13-33-29(35-27)34-23-5-7-24(8-6-23)40(37,38)36-14-11-19(12-15-36)16-20-2-4-22(30)18-26(20)32/h2-10,13,17-19H,11-12,14-16,32H2,1H3,(H,33,34,35)
InChIKeyOAJDSPJCXFYIJD-UHFFFAOYSA-N
XLogP5.40
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoro-4-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine (CID 68706910) is N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine is COc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)N4CCC(Cc5ccc(F)cc5N)CC4)cc3)n2)cc1F.
What is the InChIKey of N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is OAJDSPJCXFYIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3S/c1-39-28-9-3-21(17-25(28)31)27-10-13-33-29(35-27)34-23-5-7-24(8-6-23)40(37,38)36-14-11-19(12-15-36)16-20-2-4-22(30)18-26(20)32/h2-10,13,17-19H,11-12,14-16,32H2,1H3,(H,33,34,35).
What are the key properties of N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine?
N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 565.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluoro-4-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 68706910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).