N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide

C29H31N5O3 — CID 42437604

IUPACN-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
SMILESC[C@H](NC(=O)COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)c1ccco1
InChIInChI=1S/C29H31N5O3/c1-22(26-9-5-18-36-26)32-28(35)21-37-27-11-10-23(29-30-12-6-13-31-29)19-24(27)20-33-14-16-34(17-15-33)25-7-3-2-4-8-25/h2-13,18-19,22H,14-17,20-21H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyPQFYDVFTWOICPF-QFIPXVFZSA-N
MW497.60 g/mol
LogP4.32
Rot. Bonds9

About N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide

N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide (PubChem CID 42437604) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
PubChem CID42437604
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC NameN-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
SMILESC[C@H](NC(=O)COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)c1ccco1
InChIInChI=1S/C29H31N5O3/c1-22(26-9-5-18-36-26)32-28(35)21-37-27-11-10-23(29-30-12-6-13-31-29)19-24(27)20-33-14-16-34(17-15-33)25-7-3-2-4-8-25/h2-13,18-19,22H,14-17,20-21H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyPQFYDVFTWOICPF-QFIPXVFZSA-N
XLogP4.32
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
The IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide (CID 42437604) is N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide.
What is the SMILES notation for N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
The canonical SMILES for N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide is C[C@H](NC(=O)COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)c1ccco1.
What is the InChIKey of N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
The InChIKey is PQFYDVFTWOICPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-22(26-9-5-18-36-26)32-28(35)21-37-27-11-10-23(29-30-12-6-13-31-29)19-24(27)20-33-14-16-34(17-15-33)25-7-3-2-4-8-25/h2-13,18-19,22H,14-17,20-21H2,1H3,(H,32,35)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide has a molecular weight of 497.60 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(furan-2-yl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide is sourced from PubChem (CID 42437604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).