N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide

C26H26N6O3S — CID 23111907

IUPACN-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide
SMILESCN(C1CCN(c2ccc3cc(NC(=O)c4ncc(-c5ccccc5)cn4)ccc3n2)C1)S(C)(=O)=O
InChIInChI=1S/C26H26N6O3S/c1-31(36(2,34)35)22-12-13-32(17-22)24-11-8-19-14-21(9-10-23(19)30-24)29-26(33)25-27-15-20(16-28-25)18-6-4-3-5-7-18/h3-11,14-16,22H,12-13,17H2,1-2H3,(H,29,33)
InChIKeyVPGNYILDUJPDKX-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.41
Rot. Bonds6

About N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide

N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide (PubChem CID 23111907) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide
PubChem CID23111907
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC NameN-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide
SMILESCN(C1CCN(c2ccc3cc(NC(=O)c4ncc(-c5ccccc5)cn4)ccc3n2)C1)S(C)(=O)=O
InChIInChI=1S/C26H26N6O3S/c1-31(36(2,34)35)22-12-13-32(17-22)24-11-8-19-14-21(9-10-23(19)30-24)29-26(33)25-27-15-20(16-28-25)18-6-4-3-5-7-18/h3-11,14-16,22H,12-13,17H2,1-2H3,(H,29,33)
InChIKeyVPGNYILDUJPDKX-UHFFFAOYSA-N
XLogP3.41
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide?
The IUPAC name of N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide (CID 23111907) is N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide?
The canonical SMILES for N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide is CN(C1CCN(c2ccc3cc(NC(=O)c4ncc(-c5ccccc5)cn4)ccc3n2)C1)S(C)(=O)=O.
What is the InChIKey of N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide?
The InChIKey is VPGNYILDUJPDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-31(36(2,34)35)22-12-13-32(17-22)24-11-8-19-14-21(9-10-23(19)30-24)29-26(33)25-27-15-20(16-28-25)18-6-4-3-5-7-18/h3-11,14-16,22H,12-13,17H2,1-2H3,(H,29,33).
What are the key properties of N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide?
N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide is sourced from PubChem (CID 23111907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).