4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine

C27H33N11O — CID 123943474

IUPAC4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESCC1CN(c2ncnc(Nc3cnn(CC4CNCCO4)c3)n2)CCN1c1ncc(Cc2ccccc2)cn1
InChIInChI=1S/C27H33N11O/c1-20-16-36(8-9-38(20)26-29-12-22(13-30-26)11-21-5-3-2-4-6-21)27-32-19-31-25(35-27)34-23-14-33-37(17-23)18-24-15-28-7-10-39-24/h2-6,12-14,17,19-20,24,28H,7-11,15-16,18H2,1H3,(H,31,32,34,35)
InChIKeyNBLMSDQKCDOYOS-UHFFFAOYSA-N
MW527.64 g/mol
LogP1.90
Rot. Bonds8

About 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 123943474) has the molecular formula C27H33N11O and a molecular weight of 527.64 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID123943474
Molecular FormulaC27H33N11O
Molecular Weight527.64 g/mol
Exact Mass527.29
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESCC1CN(c2ncnc(Nc3cnn(CC4CNCCO4)c3)n2)CCN1c1ncc(Cc2ccccc2)cn1
InChIInChI=1S/C27H33N11O/c1-20-16-36(8-9-38(20)26-29-12-22(13-30-26)11-21-5-3-2-4-6-21)27-32-19-31-25(35-27)34-23-14-33-37(17-23)18-24-15-28-7-10-39-24/h2-6,12-14,17,19-20,24,28H,7-11,15-16,18H2,1H3,(H,31,32,34,35)
InChIKeyNBLMSDQKCDOYOS-UHFFFAOYSA-N
XLogP1.90
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 123943474) is 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is CC1CN(c2ncnc(Nc3cnn(CC4CNCCO4)c3)n2)CCN1c1ncc(Cc2ccccc2)cn1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The InChIKey is NBLMSDQKCDOYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N11O/c1-20-16-36(8-9-38(20)26-29-12-22(13-30-26)11-21-5-3-2-4-6-21)27-32-19-31-25(35-27)34-23-14-33-37(17-23)18-24-15-28-7-10-39-24/h2-6,12-14,17,19-20,24,28H,7-11,15-16,18H2,1H3,(H,31,32,34,35).
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 527.64 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 123943474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).