N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine

C25H34N8 — CID 134238434

IUPACN-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1ccc(-c2ccnc(Nc3cccc(CN4CCNCC4)c3)n2)cn1
InChIInChI=1S/C25H34N8/c1-19(2)27-10-11-28-24-7-6-21(17-30-24)23-8-9-29-25(32-23)31-22-5-3-4-20(16-22)18-33-14-12-26-13-15-33/h3-9,16-17,19,26-27H,10-15,18H2,1-2H3,(H,28,30)(H,29,31,32)
InChIKeyOJSKCOXJVCKBBG-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.10
Rot. Bonds10

About N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine

N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 134238434) has the molecular formula C25H34N8 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID134238434
Molecular FormulaC25H34N8
Molecular Weight446.60 g/mol
Exact Mass446.29
IUPAC NameN-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1ccc(-c2ccnc(Nc3cccc(CN4CCNCC4)c3)n2)cn1
InChIInChI=1S/C25H34N8/c1-19(2)27-10-11-28-24-7-6-21(17-30-24)23-8-9-29-25(32-23)31-22-5-3-4-20(16-22)18-33-14-12-26-13-15-33/h3-9,16-17,19,26-27H,10-15,18H2,1-2H3,(H,28,30)(H,29,31,32)
InChIKeyOJSKCOXJVCKBBG-UHFFFAOYSA-N
XLogP3.10
TPSA90.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine (CID 134238434) is N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine is CC(C)NCCNc1ccc(-c2ccnc(Nc3cccc(CN4CCNCC4)c3)n2)cn1.
What is the InChIKey of N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is OJSKCOXJVCKBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8/c1-19(2)27-10-11-28-24-7-6-21(17-30-24)23-8-9-29-25(32-23)31-22-5-3-4-20(16-22)18-33-14-12-26-13-15-33/h3-9,16-17,19,26-27H,10-15,18H2,1-2H3,(H,28,30)(H,29,31,32).
What are the key properties of N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine?
N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 446.60 g/mol, XLogP of 3.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 134238434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).