N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine

C28H34N10O2 — CID 117078660

IUPACN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)n3)cc2)n1
InChIInChI=1S/C28H34N10O2/c1-28(2,3)25-30-19-38(35-25)21-6-4-20(5-7-21)31-26-29-9-8-22(32-26)23-18-24(36-10-14-39-15-11-36)34-27(33-23)37-12-16-40-17-13-37/h4-9,18-19H,10-17H2,1-3H3,(H,29,31,32)
InChIKeyJZHZFKZUOGBYAU-UHFFFAOYSA-N
MW542.65 g/mol
LogP3.23
Rot. Bonds6

About N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine

N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine (PubChem CID 117078660) has the molecular formula C28H34N10O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine
PubChem CID117078660
Molecular FormulaC28H34N10O2
Molecular Weight542.65 g/mol
Exact Mass542.29
IUPAC NameN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)n3)cc2)n1
InChIInChI=1S/C28H34N10O2/c1-28(2,3)25-30-19-38(35-25)21-6-4-20(5-7-21)31-26-29-9-8-22(32-26)23-18-24(36-10-14-39-15-11-36)34-27(33-23)37-12-16-40-17-13-37/h4-9,18-19H,10-17H2,1-3H3,(H,29,31,32)
InChIKeyJZHZFKZUOGBYAU-UHFFFAOYSA-N
XLogP3.23
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine (CID 117078660) is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine is CC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)n3)cc2)n1.
What is the InChIKey of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine?
The InChIKey is JZHZFKZUOGBYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O2/c1-28(2,3)25-30-19-38(35-25)21-6-4-20(5-7-21)31-26-29-9-8-22(32-26)23-18-24(36-10-14-39-15-11-36)34-27(33-23)37-12-16-40-17-13-37/h4-9,18-19H,10-17H2,1-3H3,(H,29,31,32).
What are the key properties of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine?
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine has a molecular weight of 542.65 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 117078660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).