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

C30H32FN5O3S — CID 59242806

IUPACN-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine
SMILESCOc1cc(-c2ccnc(Nc3ccc(S(=O)(=O)N4CCC([C@H](N)c5ccc(F)cc5)CC4)cc3)n2)ccc1C
InChIInChI=1S/C30H32FN5O3S/c1-20-3-4-23(19-28(20)39-2)27-13-16-33-30(35-27)34-25-9-11-26(12-10-25)40(37,38)36-17-14-22(15-18-36)29(32)21-5-7-24(31)8-6-21/h3-13,16,19,22,29H,14-15,17-18,32H2,1-2H3,(H,33,34,35)/t29-/m1/s1
InChIKeyOJKAUVQFFNZSPQ-GDLZYMKVSA-N
MW561.68 g/mol
LogP5.44
Rot. Bonds8

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

N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine (PubChem CID 59242806) has the molecular formula C30H32FN5O3S and a molecular weight of 561.68 g/mol. Its IUPAC name is N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine
PubChem CID59242806
Molecular FormulaC30H32FN5O3S
Molecular Weight561.68 g/mol
Exact Mass561.22
IUPAC NameN-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine
SMILESCOc1cc(-c2ccnc(Nc3ccc(S(=O)(=O)N4CCC([C@H](N)c5ccc(F)cc5)CC4)cc3)n2)ccc1C
InChIInChI=1S/C30H32FN5O3S/c1-20-3-4-23(19-28(20)39-2)27-13-16-33-30(35-27)34-25-9-11-26(12-10-25)40(37,38)36-17-14-22(15-18-36)29(32)21-5-7-24(31)8-6-21/h3-13,16,19,22,29H,14-15,17-18,32H2,1-2H3,(H,33,34,35)/t29-/m1/s1
InChIKeyOJKAUVQFFNZSPQ-GDLZYMKVSA-N
XLogP5.44
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine (CID 59242806) is N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine is COc1cc(-c2ccnc(Nc3ccc(S(=O)(=O)N4CCC([C@H](N)c5ccc(F)cc5)CC4)cc3)n2)ccc1C.
What is the InChIKey of N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine?
The InChIKey is OJKAUVQFFNZSPQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32FN5O3S/c1-20-3-4-23(19-28(20)39-2)27-13-16-33-30(35-27)34-25-9-11-26(12-10-25)40(37,38)36-17-14-22(15-18-36)29(32)21-5-7-24(31)8-6-21/h3-13,16,19,22,29H,14-15,17-18,32H2,1-2H3,(H,33,34,35)/t29-/m1/s1.
What are the key properties of N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine?
N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine has a molecular weight of 561.68 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 59242806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).