N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

C30H36Cl2N6O2 — CID 167601976

IUPACN-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCCCCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H36Cl2N6O2/c1-21(39)33-17-22-6-10-37(11-7-22)20-23-12-28(24-14-25(31)16-26(32)15-24)36-29(13-23)40-27-18-34-30(35-19-27)38-8-4-2-3-5-9-38/h12-16,18-19,22H,2-11,17,20H2,1H3,(H,33,39)
InChIKeyJWCHPSWCZNUPEU-UHFFFAOYSA-N
MW583.56 g/mol
LogP6.37
Rot. Bonds8

About N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 167601976) has the molecular formula C30H36Cl2N6O2 and a molecular weight of 583.56 g/mol. Its IUPAC name is N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
PubChem CID167601976
Molecular FormulaC30H36Cl2N6O2
Molecular Weight583.56 g/mol
Exact Mass582.23
IUPAC NameN-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCCCCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H36Cl2N6O2/c1-21(39)33-17-22-6-10-37(11-7-22)20-23-12-28(24-14-25(31)16-26(32)15-24)36-29(13-23)40-27-18-34-30(35-19-27)38-8-4-2-3-5-9-38/h12-16,18-19,22H,2-11,17,20H2,1H3,(H,33,39)
InChIKeyJWCHPSWCZNUPEU-UHFFFAOYSA-N
XLogP6.37
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 171498993
3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 171498586
N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-propylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide;ethane;formaldehyde
CID 153361854
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
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid
CID 146241784
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
ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate
CID 146241614
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241541
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241612
3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 166583757
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146241771
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241611

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of 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) is N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCCCCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is JWCHPSWCZNUPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O2/c1-21(39)33-17-22-6-10-37(11-7-22)20-23-12-28(24-14-25(31)16-26(32)15-24)36-29(13-23)40-27-18-34-30(35-19-27)38-8-4-2-3-5-9-38/h12-16,18-19,22H,2-11,17,20H2,1H3,(H,33,39).
What are the key properties of N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 583.56 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 167601976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).