4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine

C29H33N9O — CID 123299915

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc(OC6CCCNC6)cc5)n4)CC3)nc2)cc1
InChIInChI=1S/C29H33N9O/c1-2-5-22(6-3-1)17-23-18-31-28(32-19-23)37-13-15-38(16-14-37)29-34-21-33-27(36-29)35-24-8-10-25(11-9-24)39-26-7-4-12-30-20-26/h1-3,5-6,8-11,18-19,21,26,30H,4,7,12-17,20H2,(H,33,34,35,36)
InChIKeyNEELWPTYNGRUCQ-UHFFFAOYSA-N
MW523.65 g/mol
LogP3.45
Rot. Bonds8

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine (PubChem CID 123299915) has the molecular formula C29H33N9O and a molecular weight of 523.65 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine
PubChem CID123299915
Molecular FormulaC29H33N9O
Molecular Weight523.65 g/mol
Exact Mass523.28
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc(OC6CCCNC6)cc5)n4)CC3)nc2)cc1
InChIInChI=1S/C29H33N9O/c1-2-5-22(6-3-1)17-23-18-31-28(32-19-23)37-13-15-38(16-14-37)29-34-21-33-27(36-29)35-24-8-10-25(11-9-24)39-26-7-4-12-30-20-26/h1-3,5-6,8-11,18-19,21,26,30H,4,7,12-17,20H2,(H,33,34,35,36)
InChIKeyNEELWPTYNGRUCQ-UHFFFAOYSA-N
XLogP3.45
TPSA104.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521020
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(3-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521022
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-methoxyphenyl)pyridin-2-amine
CID 44521023
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521024
(4-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 11795011
N2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10275985
(4-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 10786891
4-(6-amino-5-((2-morpholinoethoxyimino)methyl)pyrimidin-4-yl)-N-(4-isopropoxyphenyl)piperazine-1-carboxamide
CID 12004373
N-[4-[2-(Dimethylamino)ethoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347179
N-[4-[3-(Dimethylamino)propoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347180
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347181
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 14347182

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine (CID 123299915) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine is c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc(OC6CCCNC6)cc5)n4)CC3)nc2)cc1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine?
The InChIKey is NEELWPTYNGRUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O/c1-2-5-22(6-3-1)17-23-18-31-28(32-19-23)37-13-15-38(16-14-37)29-34-21-33-27(36-29)35-24-8-10-25(11-9-24)39-26-7-4-12-30-20-26/h1-3,5-6,8-11,18-19,21,26,30H,4,7,12-17,20H2,(H,33,34,35,36).
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine has a molecular weight of 523.65 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-piperidin-3-yloxyphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 123299915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).