N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide

C25H27Cl2N5O2 — CID 146241822

IUPACN-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3ncc(N)cn3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C25H27Cl2N5O2/c1-16(33)29-12-17-2-4-32(5-3-17)15-18-6-19(20-8-21(26)11-22(27)9-20)10-24(7-18)34-25-30-13-23(28)14-31-25/h6-11,13-14,17H,2-5,12,15,28H2,1H3,(H,29,33)
InChIKeyJMFLCJWDPNCSPE-UHFFFAOYSA-N
MW500.43 g/mol
LogP5.17
Rot. Bonds7

About N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146241822) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
PubChem CID146241822
Molecular FormulaC25H27Cl2N5O2
Molecular Weight500.43 g/mol
Exact Mass499.15
IUPAC NameN-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3ncc(N)cn3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C25H27Cl2N5O2/c1-16(33)29-12-17-2-4-32(5-3-17)15-18-6-19(20-8-21(26)11-22(27)9-20)10-24(7-18)34-25-30-13-23(28)14-31-25/h6-11,13-14,17H,2-5,12,15,28H2,1H3,(H,29,33)
InChIKeyJMFLCJWDPNCSPE-UHFFFAOYSA-N
XLogP5.17
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146244971
3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241968
[(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate
CID 175549715
tert-butyl N-[(3S,4R)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl]carbamate
CID 146251896
N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 167601976
2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 146241476
ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate
CID 175110242
3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropanamide
CID 146241387
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241322
N-[[1-[(2-hydrazinyl-4-pyridinyl)methyl]piperidin-4-yl]methyl]acetamide
CID 102736984
N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 176957107
N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-6,8-diazabicyclo[3.2.2]nonan-6-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146251743

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146241822) is N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3ncc(N)cn3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is JMFLCJWDPNCSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2/c1-16(33)29-12-17-2-4-32(5-3-17)15-18-6-19(20-8-21(26)11-22(27)9-20)10-24(7-18)34-25-30-13-23(28)14-31-25/h6-11,13-14,17H,2-5,12,15,28H2,1H3,(H,29,33).
What are the key properties of N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 500.43 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146241822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).