4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol

C31H37ClN8O — CID 10210142

IUPAC4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3ccccn3)CC2)n1
InChIInChI=1S/C31H37ClN8O/c1-38(18-4-5-24-7-11-26(32)12-8-24)30-35-29(34-17-15-25-9-13-28(41)14-10-25)36-31(37-30)40-21-19-39(20-22-40)23-27-6-2-3-16-33-27/h2-3,6-14,16,41H,4-5,15,17-23H2,1H3,(H,34,35,36,37)
InChIKeyBJBKKKHDONJWDS-UHFFFAOYSA-N
MW573.15 g/mol
LogP4.67
Rot. Bonds12

About 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 10210142) has the molecular formula C31H37ClN8O and a molecular weight of 573.15 g/mol. Its IUPAC name is 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID10210142
Molecular FormulaC31H37ClN8O
Molecular Weight573.15 g/mol
Exact Mass572.28
IUPAC Name4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3ccccn3)CC2)n1
InChIInChI=1S/C31H37ClN8O/c1-38(18-4-5-24-7-11-26(32)12-8-24)30-35-29(34-17-15-25-9-13-28(41)14-10-25)36-31(37-30)40-21-19-39(20-22-40)23-27-6-2-3-16-33-27/h2-3,6-14,16,41H,4-5,15,17-23H2,1H3,(H,34,35,36,37)
InChIKeyBJBKKKHDONJWDS-UHFFFAOYSA-N
XLogP4.67
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.15
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 10210142) is 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol is CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3ccccn3)CC2)n1.
What is the InChIKey of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is BJBKKKHDONJWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN8O/c1-38(18-4-5-24-7-11-26(32)12-8-24)30-35-29(34-17-15-25-9-13-28(41)14-10-25)36-31(37-30)40-21-19-39(20-22-40)23-27-6-2-3-16-33-27/h2-3,6-14,16,41H,4-5,15,17-23H2,1H3,(H,34,35,36,37).
What are the key properties of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 573.15 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 10210142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).