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

C31H39Cl2N9O3 — CID 146240896

IUPAC3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C31H39Cl2N9O3/c1-35-31(44)38-17-21-2-5-41(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)39-29(13-22)45-26-18-36-30(37-19-26)42-10-8-40(9-11-42)7-4-28(34)43/h12-16,18-19,21H,2-11,17,20H2,1H3,(H2,34,43)(H2,35,38,44)
InChIKeyYDYSAQMBJICACE-UHFFFAOYSA-N
MW656.62 g/mol
LogP3.78
Rot. Bonds11

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

3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide (PubChem CID 146240896) has the molecular formula C31H39Cl2N9O3 and a molecular weight of 656.62 g/mol. Its IUPAC name is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide
PubChem CID146240896
Molecular FormulaC31H39Cl2N9O3
Molecular Weight656.62 g/mol
Exact Mass655.26
IUPAC Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C31H39Cl2N9O3/c1-35-31(44)38-17-21-2-5-41(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)39-29(13-22)45-26-18-36-30(37-19-26)42-10-8-40(9-11-42)7-4-28(34)43/h12-16,18-19,21H,2-11,17,20H2,1H3,(H2,34,43)(H2,35,38,44)
InChIKeyYDYSAQMBJICACE-UHFFFAOYSA-N
XLogP3.78
TPSA141.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.62
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide?
The IUPAC name of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide (CID 146240896) is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide is CNC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide?
The InChIKey is YDYSAQMBJICACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N9O3/c1-35-31(44)38-17-21-2-5-41(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)39-29(13-22)45-26-18-36-30(37-19-26)42-10-8-40(9-11-42)7-4-28(34)43/h12-16,18-19,21H,2-11,17,20H2,1H3,(H2,34,43)(H2,35,38,44).
What are the key properties of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide?
3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide has a molecular weight of 656.62 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 146240896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).