[1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate

C25H28N4O2 — CID 87525399

IUPAC[1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate
SMILESCC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(OC=O)CCC3)cc2)n1
InChIInChI=1S/C25H28N4O2/c1-24(2,3)29-22-16-21(18-8-5-4-6-9-18)27-23(28-22)26-20-12-10-19(11-13-20)25(31-17-30)14-7-15-25/h4-6,8-13,16-17H,7,14-15H2,1-3H3,(H2,26,27,28,29)
InChIKeyAZNGZFLVTFMFKM-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.65
Rot. Bonds7

About [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate

[1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate (PubChem CID 87525399) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate.

Molecular Properties

Compound Name[1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate
PubChem CID87525399
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name[1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate
SMILESCC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(OC=O)CCC3)cc2)n1
InChIInChI=1S/C25H28N4O2/c1-24(2,3)29-22-16-21(18-8-5-4-6-9-18)27-23(28-22)26-20-12-10-19(11-13-20)25(31-17-30)14-7-15-25/h4-6,8-13,16-17H,7,14-15H2,1-3H3,(H2,26,27,28,29)
InChIKeyAZNGZFLVTFMFKM-UHFFFAOYSA-N
XLogP5.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate?
The IUPAC name of [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate (CID 87525399) is [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate.
What is the SMILES notation for [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate?
The canonical SMILES for [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate is CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(OC=O)CCC3)cc2)n1.
What is the InChIKey of [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate?
The InChIKey is AZNGZFLVTFMFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-24(2,3)29-22-16-21(18-8-5-4-6-9-18)27-23(28-22)26-20-12-10-19(11-13-20)25(31-17-30)14-7-15-25/h4-6,8-13,16-17H,7,14-15H2,1-3H3,(H2,26,27,28,29).
What are the key properties of [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate?
[1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate has a molecular weight of 416.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate is sourced from PubChem (CID 87525399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).