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

C27H31N5O2 — CID 46866401

IUPACN-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C27H31N5O2/c1-19(21-5-3-2-4-6-21)30-27-29-15-11-25(31-27)32(18-20-9-13-28-14-10-20)26(33)23-7-8-24-22(17-23)12-16-34-24/h2-8,11,15,17,19-20,28H,9-10,12-14,16,18H2,1H3,(H,29,30,31)/t19-/m0/s1
InChIKeyICELLRDYZNHWKV-IBGZPJMESA-N
MW457.58 g/mol
LogP4.23
Rot. Bonds7

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

N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46866401) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46866401
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C27H31N5O2/c1-19(21-5-3-2-4-6-21)30-27-29-15-11-25(31-27)32(18-20-9-13-28-14-10-20)26(33)23-7-8-24-22(17-23)12-16-34-24/h2-8,11,15,17,19-20,28H,9-10,12-14,16,18H2,1H3,(H,29,30,31)/t19-/m0/s1
InChIKeyICELLRDYZNHWKV-IBGZPJMESA-N
XLogP4.23
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-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-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46866401) is N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is C[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1.
What is the InChIKey of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is ICELLRDYZNHWKV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19(21-5-3-2-4-6-21)30-27-29-15-11-25(31-27)32(18-20-9-13-28-14-10-20)26(33)23-7-8-24-22(17-23)12-16-34-24/h2-8,11,15,17,19-20,28H,9-10,12-14,16,18H2,1H3,(H,29,30,31)/t19-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46866401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).