4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide

C32H40Cl2N8O3 — CID 146240907

IUPAC4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCCC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H40Cl2N8O3/c1-22(43)36-18-23-4-7-41(8-5-23)21-24-13-29(25-15-26(33)17-27(34)16-25)39-31(14-24)45-28-19-37-32(38-20-28)42-11-9-40(10-12-42)6-2-3-30(35)44/h13-17,19-20,23H,2-12,18,21H2,1H3,(H2,35,44)(H,36,43)
InChIKeyLEVAZRITLDYOEB-UHFFFAOYSA-N
MW655.63 g/mol
LogP4.37
Rot. Bonds12

About 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide

4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide (PubChem CID 146240907) has the molecular formula C32H40Cl2N8O3 and a molecular weight of 655.63 g/mol. Its IUPAC name is 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide.

Molecular Properties

Compound Name4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide
PubChem CID146240907
Molecular FormulaC32H40Cl2N8O3
Molecular Weight655.63 g/mol
Exact Mass654.26
IUPAC Name4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCCC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H40Cl2N8O3/c1-22(43)36-18-23-4-7-41(8-5-23)21-24-13-29(25-15-26(33)17-27(34)16-25)39-31(14-24)45-28-19-37-32(38-20-28)42-11-9-40(10-12-42)6-2-3-30(35)44/h13-17,19-20,23H,2-12,18,21H2,1H3,(H2,35,44)(H,36,43)
InChIKeyLEVAZRITLDYOEB-UHFFFAOYSA-N
XLogP4.37
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide?
The IUPAC name of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide (CID 146240907) is 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide.
What is the SMILES notation for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide?
The canonical SMILES for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCCC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide?
The InChIKey is LEVAZRITLDYOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N8O3/c1-22(43)36-18-23-4-7-41(8-5-23)21-24-13-29(25-15-26(33)17-27(34)16-25)39-31(14-24)45-28-19-37-32(38-20-28)42-11-9-40(10-12-42)6-2-3-30(35)44/h13-17,19-20,23H,2-12,18,21H2,1H3,(H2,35,44)(H,36,43).
What are the key properties of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide?
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide has a molecular weight of 655.63 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanamide is sourced from PubChem (CID 146240907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).