N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C25H28N4O2 — CID 46886114

IUPACN-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)CN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C25H28N4O2/c1-17(2)16-29(24(30)21-9-10-22-20(15-21)12-14-31-22)23-11-13-26-25(28-23)27-18(3)19-7-5-4-6-8-19/h4-11,13,15,17-18H,12,14,16H2,1-3H3,(H,26,27,28)/t18-/m0/s1
InChIKeyCGJWOLLPYHOCDG-SFHVURJKSA-N
MW416.53 g/mol
LogP4.89
Rot. Bonds7

About N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886114) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886114
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)CN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C25H28N4O2/c1-17(2)16-29(24(30)21-9-10-22-20(15-21)12-14-31-22)23-11-13-26-25(28-23)27-18(3)19-7-5-4-6-8-19/h4-11,13,15,17-18H,12,14,16H2,1-3H3,(H,26,27,28)/t18-/m0/s1
InChIKeyCGJWOLLPYHOCDG-SFHVURJKSA-N
XLogP4.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886114) is N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is CC(C)CN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is CGJWOLLPYHOCDG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17(2)16-29(24(30)21-9-10-22-20(15-21)12-14-31-22)23-11-13-26-25(28-23)27-18(3)19-7-5-4-6-8-19/h4-11,13,15,17-18H,12,14,16H2,1-3H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).