3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide

C20H27N5O — CID 27478118

IUPAC3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CC(C)C)cc2)n1
InChIInChI=1S/C20H27N5O/c1-14(2)12-19(26)22-16-6-8-17(9-7-16)23-20-21-15(3)13-18(24-20)25-10-4-5-11-25/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyNPUPEXCWJPVHMU-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.11
Rot. Bonds6

About 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide

3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide (PubChem CID 27478118) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide
PubChem CID27478118
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CC(C)C)cc2)n1
InChIInChI=1S/C20H27N5O/c1-14(2)12-19(26)22-16-6-8-17(9-7-16)23-20-21-15(3)13-18(24-20)25-10-4-5-11-25/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyNPUPEXCWJPVHMU-UHFFFAOYSA-N
XLogP4.11
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide (CID 27478118) is 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CC(C)C)cc2)n1.
What is the InChIKey of 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide?
The InChIKey is NPUPEXCWJPVHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-14(2)12-19(26)22-16-6-8-17(9-7-16)23-20-21-15(3)13-18(24-20)25-10-4-5-11-25/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,26)(H,21,23,24).
What are the key properties of 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide?
3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide has a molecular weight of 353.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]butanamide is sourced from PubChem (CID 27478118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).