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

C24H27N5O — CID 18566672

IUPACN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CCc3ccccc3)cc2)n1
InChIInChI=1S/C24H27N5O/c1-18-17-22(29-15-5-6-16-29)28-24(25-18)27-21-12-10-20(11-13-21)26-23(30)14-9-19-7-3-2-4-8-19/h2-4,7-8,10-13,17H,5-6,9,14-16H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyZPWUTBCALSFPJQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.70
Rot. Bonds7

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

N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide (PubChem CID 18566672) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide
PubChem CID18566672
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CCc3ccccc3)cc2)n1
InChIInChI=1S/C24H27N5O/c1-18-17-22(29-15-5-6-16-29)28-24(25-18)27-21-12-10-20(11-13-21)26-23(30)14-9-19-7-3-2-4-8-19/h2-4,7-8,10-13,17H,5-6,9,14-16H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyZPWUTBCALSFPJQ-UHFFFAOYSA-N
XLogP4.70
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide (CID 18566672) is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CCc3ccccc3)cc2)n1.
What is the InChIKey of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide?
The InChIKey is ZPWUTBCALSFPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-18-17-22(29-15-5-6-16-29)28-24(25-18)27-21-12-10-20(11-13-21)26-23(30)14-9-19-7-3-2-4-8-19/h2-4,7-8,10-13,17H,5-6,9,14-16H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide?
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide has a molecular weight of 401.51 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 18566672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).