N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide

C30H31N5O2 — CID 42472444

IUPACN-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)c1
InChIInChI=1S/C30H31N5O2/c1-21(36)33-26-8-6-22(7-9-26)20-35-16-12-23(13-17-35)29-28(25-4-3-5-27(18-25)37-2)19-32-30(34-29)24-10-14-31-15-11-24/h3-11,14-15,18-19,23H,12-13,16-17,20H2,1-2H3,(H,33,36)
InChIKeyGQLBCZVIMGNMKL-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.55
Rot. Bonds7

About N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide

N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide (PubChem CID 42472444) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide
PubChem CID42472444
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC NameN-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)c1
InChIInChI=1S/C30H31N5O2/c1-21(36)33-26-8-6-22(7-9-26)20-35-16-12-23(13-17-35)29-28(25-4-3-5-27(18-25)37-2)19-32-30(34-29)24-10-14-31-15-11-24/h3-11,14-15,18-19,23H,12-13,16-17,20H2,1-2H3,(H,33,36)
InChIKeyGQLBCZVIMGNMKL-UHFFFAOYSA-N
XLogP5.55
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide (CID 42472444) is N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)c1.
What is the InChIKey of N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is GQLBCZVIMGNMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-21(36)33-26-8-6-22(7-9-26)20-35-16-12-23(13-17-35)29-28(25-4-3-5-27(18-25)37-2)19-32-30(34-29)24-10-14-31-15-11-24/h3-11,14-15,18-19,23H,12-13,16-17,20H2,1-2H3,(H,33,36).
What are the key properties of N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 493.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 42472444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).