6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine

C27H30N6O2 — CID 11626947

IUPAC6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
SMILESCN1CCOc2cc(-c3oc4ncnc(NCCN5CCNCC5)c4c3-c3ccccc3)ccc21
InChIInChI=1S/C27H30N6O2/c1-32-15-16-34-22-17-20(7-8-21(22)32)25-23(19-5-3-2-4-6-19)24-26(30-18-31-27(24)35-25)29-11-14-33-12-9-28-10-13-33/h2-8,17-18,28H,9-16H2,1H3,(H,29,30,31)
InChIKeySWTRMCZKDHCOOZ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.70
Rot. Bonds6

About 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine

6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine (PubChem CID 11626947) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
PubChem CID11626947
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
SMILESCN1CCOc2cc(-c3oc4ncnc(NCCN5CCNCC5)c4c3-c3ccccc3)ccc21
InChIInChI=1S/C27H30N6O2/c1-32-15-16-34-22-17-20(7-8-21(22)32)25-23(19-5-3-2-4-6-19)24-26(30-18-31-27(24)35-25)29-11-14-33-12-9-28-10-13-33/h2-8,17-18,28H,9-16H2,1H3,(H,29,30,31)
InChIKeySWTRMCZKDHCOOZ-UHFFFAOYSA-N
XLogP3.70
TPSA78.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine (CID 11626947) is 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine is CN1CCOc2cc(-c3oc4ncnc(NCCN5CCNCC5)c4c3-c3ccccc3)ccc21.
What is the InChIKey of 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine?
The InChIKey is SWTRMCZKDHCOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-32-15-16-34-22-17-20(7-8-21(22)32)25-23(19-5-3-2-4-6-19)24-26(30-18-31-27(24)35-25)29-11-14-33-12-9-28-10-13-33/h2-8,17-18,28H,9-16H2,1H3,(H,29,30,31).
What are the key properties of 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine?
6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine has a molecular weight of 470.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11626947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).