2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine

C25H40N8 — CID 15604176

IUPAC2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
InChIInChI=1S/C25H40N8/c26-23-17-24(33-15-13-27-14-16-33)32-25(31-23)30-19-21-9-7-20(8-10-21)18-28-11-4-12-29-22-5-2-1-3-6-22/h7-10,17,22,27-29H,1-6,11-16,18-19H2,(H3,26,30,31,32)
InChIKeyYCHGCBUBVUTGJP-UHFFFAOYSA-N
MW452.65 g/mol
LogP2.48
Rot. Bonds11

About 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine

2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (PubChem CID 15604176) has the molecular formula C25H40N8 and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
PubChem CID15604176
Molecular FormulaC25H40N8
Molecular Weight452.65 g/mol
Exact Mass452.34
IUPAC Name2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
InChIInChI=1S/C25H40N8/c26-23-17-24(33-15-13-27-14-16-33)32-25(31-23)30-19-21-9-7-20(8-10-21)18-28-11-4-12-29-22-5-2-1-3-6-22/h7-10,17,22,27-29H,1-6,11-16,18-19H2,(H3,26,30,31,32)
InChIKeyYCHGCBUBVUTGJP-UHFFFAOYSA-N
XLogP2.48
TPSA103.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 52.48
H-Bond Donors ≤ 55
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 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (CID 15604176) is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is Nc1cc(N2CCNCC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.
What is the InChIKey of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The InChIKey is YCHGCBUBVUTGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8/c26-23-17-24(33-15-13-27-14-16-33)32-25(31-23)30-19-21-9-7-20(8-10-21)18-28-11-4-12-29-22-5-2-1-3-6-22/h7-10,17,22,27-29H,1-6,11-16,18-19H2,(H3,26,30,31,32).
What are the key properties of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine has a molecular weight of 452.65 g/mol, XLogP of 2.48, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 15604176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).